4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid;[4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone;4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]-N,N-dimethylcyclohex-3-ene-1-carboxamide;1-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethanone;tert-butyl 5-[(5-acetyl-6-aminopyrimidin-4-yl)amino]-6-methoxyindazole-1-carboxylate;4-N-cyclopropyl-6-N-(6-methoxy-1H-isoindol-5-yl)pyrimidine-4,6-diamine;formic acid;4-N-(6-methoxy-1H-isoindol-5-yl)-6-N-methylpyrimidine-4,6-diamine;hydrochloride

C134H154ClN39O21 — CID 167652859

IUPAC4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid;[4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone;4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]-N,N-dimethylcyclohex-3-ene-1-carboxamide;1-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethanone;tert-butyl 5-[(5-acetyl-6-aminopyrimidin-4-yl)amino]-6-methoxyindazole-1-carboxylate;4-N-cyclopropyl-6-N-(6-methoxy-1H-isoindol-5-yl)pyrimidine-4,6-diamine;formic acid;4-N-(6-methoxy-1H-isoindol-5-yl)-6-N-methylpyrimidine-4,6-diamine;hydrochloride
SMILESCNc1cc(Nc2cc3c(cc2OC)CN=C3)ncn1.COc1cc2c(cc1Nc1cc(NC3CC3)ncn1)C=NC2.COc1cc2c(cc1Nc1ncnc(N)c1C(C)=O)C=NC2.COc1cc2c(cc1Nc1ncnc(N)c1C1=CCC(C(=O)N(C)C)CC1)C=NC2.COc1cc2c(cc1Nc1ncnc(N)c1C1=CCC(C(=O)N3CCN(C)CC3)CC1)C=NC2.COc1cc2c(cc1Nc1ncnc(N)c1C1=CCC(C(=O)O)CC1)C=NC2.COc1cc2c(cnn2C(=O)OC(C)(C)C)cc1Nc1ncnc(N)c1C(C)=O.Cl.O=CO.O=CO.O=CO
InChIInChI=1S/C25H31N7O2.C22H26N6O2.C20H21N5O3.C19H22N6O4.C16H17N5O.C15H15N5O2.C14H15N5O.3CH2O2.ClH/c1-31-7-9-32(10-8-31)25(33)17-5-3-16(4-6-17)22-23(26)28-15-29-24(22)30-20-11-18-13-27-14-19(18)12-21(20)34-2;1-28(2)22(29)14-6-4-13(5-7-14)19-20(23)25-12-26-21(19)27-17-8-15-10-24-11-16(15)9-18(17)30-3;1-28-16-7-14-9-22-8-13(14)6-15(16)25-19-17(18(21)23-10-24-19)11-2-4-12(5-3-11)20(26)27;1-10(26)15-16(20)21-9-22-17(15)24-12-6-11-8-23-25(13(11)7-14(12)28-5)18(27)29-19(2,3)4;1-22-14-5-11-8-17-7-10(11)4-13(14)21-16-6-15(18-9-19-16)20-12-2-3-12;1-8(21)13-14(16)18-7-19-15(13)20-11-3-9-5-17-6-10(9)4-12(11)22-2;1-15-13-5-14(18-8-17-13)19-11-3-9-6-16-7-10(9)4-12(11)20-2;3*2-1-3;/h3,11-13,15,17H,4-10,14H2,1-2H3,(H3,26,28,29,30);4,8-10,12,14H,5-7,11H2,1-3H3,(H3,23,25,26,27);2,6-8,10,12H,3-5,9H2,1H3,(H,26,27)(H3,21,23,24,25);6-9H,1-5H3,(H3,20,21,22,24);4-7,9,12H,2-3,8H2,1H3,(H2,18,19,20,21);3-5,7H,6H2,1-2H3,(H3,16,18,19,20);3-6,8H,7H2,1-2H3,(H2,15,17,18,19);3*1H,(H,2,3);1H
InChIKeyQXBUURWPRHVYLX-UHFFFAOYSA-N
MW2682.41 g/mol
LogP18.28
Rot. Bonds32

About 4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid;[4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone;4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]-N,N-dimethylcyclohex-3-ene-1-carboxamide;1-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethanone;tert-butyl 5-[(5-acetyl-6-aminopyrimidin-4-yl)amino]-6-methoxyindazole-1-carboxylate;4-N-cyclopropyl-6-N-(6-methoxy-1H-isoindol-5-yl)pyrimidine-4,6-diamine;formic acid;4-N-(6-methoxy-1H-isoindol-5-yl)-6-N-methylpyrimidine-4,6-diamine;hydrochloride

4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid;[4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone;4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]-N,N-dimethylcyclohex-3-ene-1-carboxamide;1-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethanone;tert-butyl 5-[(5-acetyl-6-aminopyrimidin-4-yl)amino]-6-methoxyindazole-1-carboxylate;4-N-cyclopropyl-6-N-(6-methoxy-1H-isoindol-5-yl)pyrimidine-4,6-diamine;formic acid;4-N-(6-methoxy-1H-isoindol-5-yl)-6-N-methylpyrimidine-4,6-diamine;hydrochloride (PubChem CID 167652859) has the molecular formula C134H154ClN39O21 and a molecular weight of 2682.41 g/mol. Its IUPAC name is 4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid;[4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone;4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]-N,N-dimethylcyclohex-3-ene-1-carboxamide;1-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethanone;tert-butyl 5-[(5-acetyl-6-aminopyrimidin-4-yl)amino]-6-methoxyindazole-1-carboxylate;4-N-cyclopropyl-6-N-(6-methoxy-1H-isoindol-5-yl)pyrimidine-4,6-diamine;formic acid;4-N-(6-methoxy-1H-isoindol-5-yl)-6-N-methylpyrimidine-4,6-diamine;hydrochloride.

Molecular Properties

Compound Name4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid;[4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone;4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]-N,N-dimethylcyclohex-3-ene-1-carboxamide;1-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethanone;tert-butyl 5-[(5-acetyl-6-aminopyrimidin-4-yl)amino]-6-methoxyindazole-1-carboxylate;4-N-cyclopropyl-6-N-(6-methoxy-1H-isoindol-5-yl)pyrimidine-4,6-diamine;formic acid;4-N-(6-methoxy-1H-isoindol-5-yl)-6-N-methylpyrimidine-4,6-diamine;hydrochloride
PubChem CID167652859
Molecular FormulaC134H154ClN39O21
Molecular Weight2682.41 g/mol
Exact Mass2680.19
IUPAC Name4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid;[4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone;4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]-N,N-dimethylcyclohex-3-ene-1-carboxamide;1-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethanone;tert-butyl 5-[(5-acetyl-6-aminopyrimidin-4-yl)amino]-6-methoxyindazole-1-carboxylate;4-N-cyclopropyl-6-N-(6-methoxy-1H-isoindol-5-yl)pyrimidine-4,6-diamine;formic acid;4-N-(6-methoxy-1H-isoindol-5-yl)-6-N-methylpyrimidine-4,6-diamine;hydrochloride
SMILESCNc1cc(Nc2cc3c(cc2OC)CN=C3)ncn1.COc1cc2c(cc1Nc1cc(NC3CC3)ncn1)C=NC2.COc1cc2c(cc1Nc1ncnc(N)c1C(C)=O)C=NC2.COc1cc2c(cc1Nc1ncnc(N)c1C1=CCC(C(=O)N(C)C)CC1)C=NC2.COc1cc2c(cc1Nc1ncnc(N)c1C1=CCC(C(=O)N3CCN(C)CC3)CC1)C=NC2.COc1cc2c(cc1Nc1ncnc(N)c1C1=CCC(C(=O)O)CC1)C=NC2.COc1cc2c(cnn2C(=O)OC(C)(C)C)cc1Nc1ncnc(N)c1C(C)=O.Cl.O=CO.O=CO.O=CO
InChIInChI=1S/C25H31N7O2.C22H26N6O2.C20H21N5O3.C19H22N6O4.C16H17N5O.C15H15N5O2.C14H15N5O.3CH2O2.ClH/c1-31-7-9-32(10-8-31)25(33)17-5-3-16(4-6-17)22-23(26)28-15-29-24(22)30-20-11-18-13-27-14-19(18)12-21(20)34-2;1-28(2)22(29)14-6-4-13(5-7-14)19-20(23)25-12-26-21(19)27-17-8-15-10-24-11-16(15)9-18(17)30-3;1-28-16-7-14-9-22-8-13(14)6-15(16)25-19-17(18(21)23-10-24-19)11-2-4-12(5-3-11)20(26)27;1-10(26)15-16(20)21-9-22-17(15)24-12-6-11-8-23-25(13(11)7-14(12)28-5)18(27)29-19(2,3)4;1-22-14-5-11-8-17-7-10(11)4-13(14)21-16-6-15(18-9-19-16)20-12-2-3-12;1-8(21)13-14(16)18-7-19-15(13)20-11-3-9-5-17-6-10(9)4-12(11)22-2;1-15-13-5-14(18-8-17-13)19-11-3-9-6-16-7-10(9)4-12(11)20-2;3*2-1-3;/h3,11-13,15,17H,4-10,14H2,1-2H3,(H3,26,28,29,30);4,8-10,12,14H,5-7,11H2,1-3H3,(H3,23,25,26,27);2,6-8,10,12H,3-5,9H2,1H3,(H,26,27)(H3,21,23,24,25);6-9H,1-5H3,(H3,20,21,22,24);4-7,9,12H,2-3,8H2,1H3,(H2,18,19,20,21);3-5,7H,6H2,1-2H3,(H3,16,18,19,20);3-6,8H,7H2,1-2H3,(H2,15,17,18,19);3*1H,(H,2,3);1H
InChIKeyQXBUURWPRHVYLX-UHFFFAOYSA-N
XLogP18.28
TPSA828.92 Ų
H-Bond Donors18
H-Bond Acceptors54
Rotatable Bonds32
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002682.41
LogP ≤ 518.28
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid;[4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone;4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]-N,N-dimethylcyclohex-3-ene-1-carboxamide;1-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethanone;tert-butyl 5-[(5-acetyl-6-aminopyrimidin-4-yl)amino]-6-methoxyindazole-1-carboxylate;4-N-cyclopropyl-6-N-(6-methoxy-1H-isoindol-5-yl)pyrimidine-4,6-diamine;formic acid;4-N-(6-methoxy-1H-isoindol-5-yl)-6-N-methylpyrimidine-4,6-diamine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

[4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 167585872
tert-butyl 5-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate
CID 175369381
[4-[4-amino-6-[(6-methoxy-1H-indazol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 165148106
4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidine-5-carboxylic acid
CID 167600605
4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158986231
4-N-(6-methoxy-1H-isoindol-5-yl)-6-N-methylpyrimidine-4,6-diamine
CID 167625495
(7S)-N-(2,2-dimethylpropyl)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158103395
4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 158817844
[4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone
CID 158237961
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 159843685
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 159843683
[4-[[6-(3-chloropropoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 162091374

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid;[4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone;4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]-N,N-dimethylcyclohex-3-ene-1-carboxamide;1-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethanone;tert-butyl 5-[(5-acetyl-6-aminopyrimidin-4-yl)amino]-6-methoxyindazole-1-carboxylate;4-N-cyclopropyl-6-N-(6-methoxy-1H-isoindol-5-yl)pyrimidine-4,6-diamine;formic acid;4-N-(6-methoxy-1H-isoindol-5-yl)-6-N-methylpyrimidine-4,6-diamine;hydrochloride?
The IUPAC name of 4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid;[4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone;4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]-N,N-dimethylcyclohex-3-ene-1-carboxamide;1-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethanone;tert-butyl 5-[(5-acetyl-6-aminopyrimidin-4-yl)amino]-6-methoxyindazole-1-carboxylate;4-N-cyclopropyl-6-N-(6-methoxy-1H-isoindol-5-yl)pyrimidine-4,6-diamine;formic acid;4-N-(6-methoxy-1H-isoindol-5-yl)-6-N-methylpyrimidine-4,6-diamine;hydrochloride (CID 167652859) is 4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid;[4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone;4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]-N,N-dimethylcyclohex-3-ene-1-carboxamide;1-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethanone;tert-butyl 5-[(5-acetyl-6-aminopyrimidin-4-yl)amino]-6-methoxyindazole-1-carboxylate;4-N-cyclopropyl-6-N-(6-methoxy-1H-isoindol-5-yl)pyrimidine-4,6-diamine;formic acid;4-N-(6-methoxy-1H-isoindol-5-yl)-6-N-methylpyrimidine-4,6-diamine;hydrochloride.
What is the SMILES notation for 4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid;[4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone;4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]-N,N-dimethylcyclohex-3-ene-1-carboxamide;1-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethanone;tert-butyl 5-[(5-acetyl-6-aminopyrimidin-4-yl)amino]-6-methoxyindazole-1-carboxylate;4-N-cyclopropyl-6-N-(6-methoxy-1H-isoindol-5-yl)pyrimidine-4,6-diamine;formic acid;4-N-(6-methoxy-1H-isoindol-5-yl)-6-N-methylpyrimidine-4,6-diamine;hydrochloride?
The canonical SMILES for 4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid;[4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone;4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]-N,N-dimethylcyclohex-3-ene-1-carboxamide;1-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethanone;tert-butyl 5-[(5-acetyl-6-aminopyrimidin-4-yl)amino]-6-methoxyindazole-1-carboxylate;4-N-cyclopropyl-6-N-(6-methoxy-1H-isoindol-5-yl)pyrimidine-4,6-diamine;formic acid;4-N-(6-methoxy-1H-isoindol-5-yl)-6-N-methylpyrimidine-4,6-diamine;hydrochloride is CNc1cc(Nc2cc3c(cc2OC)CN=C3)ncn1.COc1cc2c(cc1Nc1cc(NC3CC3)ncn1)C=NC2.COc1cc2c(cc1Nc1ncnc(N)c1C(C)=O)C=NC2.COc1cc2c(cc1Nc1ncnc(N)c1C1=CCC(C(=O)N(C)C)CC1)C=NC2.COc1cc2c(cc1Nc1ncnc(N)c1C1=CCC(C(=O)N3CCN(C)CC3)CC1)C=NC2.COc1cc2c(cc1Nc1ncnc(N)c1C1=CCC(C(=O)O)CC1)C=NC2.COc1cc2c(cnn2C(=O)OC(C)(C)C)cc1Nc1ncnc(N)c1C(C)=O.Cl.O=CO.O=CO.O=CO.
What is the InChIKey of 4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid;[4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone;4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]-N,N-dimethylcyclohex-3-ene-1-carboxamide;1-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethanone;tert-butyl 5-[(5-acetyl-6-aminopyrimidin-4-yl)amino]-6-methoxyindazole-1-carboxylate;4-N-cyclopropyl-6-N-(6-methoxy-1H-isoindol-5-yl)pyrimidine-4,6-diamine;formic acid;4-N-(6-methoxy-1H-isoindol-5-yl)-6-N-methylpyrimidine-4,6-diamine;hydrochloride?
The InChIKey is QXBUURWPRHVYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2.C22H26N6O2.C20H21N5O3.C19H22N6O4.C16H17N5O.C15H15N5O2.C14H15N5O.3CH2O2.ClH/c1-31-7-9-32(10-8-31)25(33)17-5-3-16(4-6-17)22-23(26)28-15-29-24(22)30-20-11-18-13-27-14-19(18)12-21(20)34-2;1-28(2)22(29)14-6-4-13(5-7-14)19-20(23)25-12-26-21(19)27-17-8-15-10-24-11-16(15)9-18(17)30-3;1-28-16-7-14-9-22-8-13(14)6-15(16)25-19-17(18(21)23-10-24-19)11-2-4-12(5-3-11)20(26)27;1-10(26)15-16(20)21-9-22-17(15)24-12-6-11-8-23-25(13(11)7-14(12)28-5)18(27)29-19(2,3)4;1-22-14-5-11-8-17-7-10(11)4-13(14)21-16-6-15(18-9-19-16)20-12-2-3-12;1-8(21)13-14(16)18-7-19-15(13)20-11-3-9-5-17-6-10(9)4-12(11)22-2;1-15-13-5-14(18-8-17-13)19-11-3-9-6-16-7-10(9)4-12(11)20-2;3*2-1-3;/h3,11-13,15,17H,4-10,14H2,1-2H3,(H3,26,28,29,30);4,8-10,12,14H,5-7,11H2,1-3H3,(H3,23,25,26,27);2,6-8,10,12H,3-5,9H2,1H3,(H,26,27)(H3,21,23,24,25);6-9H,1-5H3,(H3,20,21,22,24);4-7,9,12H,2-3,8H2,1H3,(H2,18,19,20,21);3-5,7H,6H2,1-2H3,(H3,16,18,19,20);3-6,8H,7H2,1-2H3,(H2,15,17,18,19);3*1H,(H,2,3);1H.
What are the key properties of 4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid;[4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone;4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]-N,N-dimethylcyclohex-3-ene-1-carboxamide;1-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethanone;tert-butyl 5-[(5-acetyl-6-aminopyrimidin-4-yl)amino]-6-methoxyindazole-1-carboxylate;4-N-cyclopropyl-6-N-(6-methoxy-1H-isoindol-5-yl)pyrimidine-4,6-diamine;formic acid;4-N-(6-methoxy-1H-isoindol-5-yl)-6-N-methylpyrimidine-4,6-diamine;hydrochloride?
4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid;[4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone;4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]-N,N-dimethylcyclohex-3-ene-1-carboxamide;1-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethanone;tert-butyl 5-[(5-acetyl-6-aminopyrimidin-4-yl)amino]-6-methoxyindazole-1-carboxylate;4-N-cyclopropyl-6-N-(6-methoxy-1H-isoindol-5-yl)pyrimidine-4,6-diamine;formic acid;4-N-(6-methoxy-1H-isoindol-5-yl)-6-N-methylpyrimidine-4,6-diamine;hydrochloride has a molecular weight of 2682.41 g/mol, XLogP of 18.28, 32 rotatable bonds, 18 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid;[4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone;4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]-N,N-dimethylcyclohex-3-ene-1-carboxamide;1-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethanone;tert-butyl 5-[(5-acetyl-6-aminopyrimidin-4-yl)amino]-6-methoxyindazole-1-carboxylate;4-N-cyclopropyl-6-N-(6-methoxy-1H-isoindol-5-yl)pyrimidine-4,6-diamine;formic acid;4-N-(6-methoxy-1H-isoindol-5-yl)-6-N-methylpyrimidine-4,6-diamine;hydrochloride is sourced from PubChem (CID 167652859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).