tert-butyl 5-bromo-6-methoxyindazole-1-carboxylate;tert-butyl 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate;bis(6-N-(5-chloro-2-pyridinyl)-4-N-(5-methanimidoyl-2-methoxy-4-methylphenyl)pyrimidine-4,6-diamine);4-N-(5-chloro-2-pyridinyl)pyrimidine-4,6-diamine;2,5-dichloropyridine;formic acid;pyrimidine-4,6-diamine

C91H92BrCl6N31O12 — CID 167538385

IUPACtert-butyl 5-bromo-6-methoxyindazole-1-carboxylate;tert-butyl 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate;bis(6-N-(5-chloro-2-pyridinyl)-4-N-(5-methanimidoyl-2-methoxy-4-methylphenyl)pyrimidine-4,6-diamine);4-N-(5-chloro-2-pyridinyl)pyrimidine-4,6-diamine;2,5-dichloropyridine;formic acid;pyrimidine-4,6-diamine
SMILESCOc1cc2c(cnn2C(=O)OC(C)(C)C)cc1Br.COc1cc2c(cnn2C(=O)OC(C)(C)C)cc1Nc1cc(Nc2ccc(Cl)cn2)ncn1.Clc1ccc(Cl)nc1.Nc1cc(N)ncn1.Nc1cc(Nc2ccc(Cl)cn2)ncn1.O=CO.O=CO.[H]/N=C/c1cc(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c(OC)cc1C.[H]/N=C/c1cc(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c(OC)cc1C
InChIInChI=1S/C22H22ClN7O3.2C18H17ClN6O.C13H15BrN2O3.C9H8ClN5.C5H3Cl2N.C4H6N4.2CH2O2/c1-22(2,3)33-21(31)30-16-8-17(32-4)15(7-13(16)10-27-30)28-19-9-20(26-12-25-19)29-18-6-5-14(23)11-24-18;2*1-11-5-15(26-2)14(6-12(11)8-20)24-17-7-18(23-10-22-17)25-16-4-3-13(19)9-21-16;1-13(2,3)19-12(17)16-10-6-11(18-4)9(14)5-8(10)7-15-16;10-6-1-2-8(12-4-6)15-9-3-7(11)13-5-14-9;6-4-1-2-5(7)8-3-4;5-3-1-4(6)8-2-7-3;2*2-1-3/h5-12H,1-4H3,(H2,24,25,26,28,29);2*3-10,20H,1-2H3,(H2,21,22,23,24,25);5-7H,1-4H3;1-5H,(H3,11,12,13,14,15);1-3H;1-2H,(H4,5,6,7,8);2*1H,(H,2,3)/b;2*20-8+;;;;;;
InChIKeyAVSHGVZSCKSPNK-BLCZEDTASA-N
MW2104.56 g/mol
LogP20.68
Rot. Bonds20

About tert-butyl 5-bromo-6-methoxyindazole-1-carboxylate;tert-butyl 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate;bis(6-N-(5-chloro-2-pyridinyl)-4-N-(5-methanimidoyl-2-methoxy-4-methylphenyl)pyrimidine-4,6-diamine);4-N-(5-chloro-2-pyridinyl)pyrimidine-4,6-diamine;2,5-dichloropyridine;formic acid;pyrimidine-4,6-diamine

tert-butyl 5-bromo-6-methoxyindazole-1-carboxylate;tert-butyl 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate;bis(6-N-(5-chloro-2-pyridinyl)-4-N-(5-methanimidoyl-2-methoxy-4-methylphenyl)pyrimidine-4,6-diamine);4-N-(5-chloro-2-pyridinyl)pyrimidine-4,6-diamine;2,5-dichloropyridine;formic acid;pyrimidine-4,6-diamine (PubChem CID 167538385) has the molecular formula C91H92BrCl6N31O12 and a molecular weight of 2104.56 g/mol. Its IUPAC name is tert-butyl 5-bromo-6-methoxyindazole-1-carboxylate;tert-butyl 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate;bis(6-N-(5-chloro-2-pyridinyl)-4-N-(5-methanimidoyl-2-methoxy-4-methylphenyl)pyrimidine-4,6-diamine);4-N-(5-chloro-2-pyridinyl)pyrimidine-4,6-diamine;2,5-dichloropyridine;formic acid;pyrimidine-4,6-diamine.

Molecular Properties

Compound Nametert-butyl 5-bromo-6-methoxyindazole-1-carboxylate;tert-butyl 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate;bis(6-N-(5-chloro-2-pyridinyl)-4-N-(5-methanimidoyl-2-methoxy-4-methylphenyl)pyrimidine-4,6-diamine);4-N-(5-chloro-2-pyridinyl)pyrimidine-4,6-diamine;2,5-dichloropyridine;formic acid;pyrimidine-4,6-diamine
PubChem CID167538385
Molecular FormulaC91H92BrCl6N31O12
Molecular Weight2104.56 g/mol
Exact Mass2099.49
IUPAC Nametert-butyl 5-bromo-6-methoxyindazole-1-carboxylate;tert-butyl 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate;bis(6-N-(5-chloro-2-pyridinyl)-4-N-(5-methanimidoyl-2-methoxy-4-methylphenyl)pyrimidine-4,6-diamine);4-N-(5-chloro-2-pyridinyl)pyrimidine-4,6-diamine;2,5-dichloropyridine;formic acid;pyrimidine-4,6-diamine
SMILESCOc1cc2c(cnn2C(=O)OC(C)(C)C)cc1Br.COc1cc2c(cnn2C(=O)OC(C)(C)C)cc1Nc1cc(Nc2ccc(Cl)cn2)ncn1.Clc1ccc(Cl)nc1.Nc1cc(N)ncn1.Nc1cc(Nc2ccc(Cl)cn2)ncn1.O=CO.O=CO.[H]/N=C/c1cc(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c(OC)cc1C.[H]/N=C/c1cc(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c(OC)cc1C
InChIInChI=1S/C22H22ClN7O3.2C18H17ClN6O.C13H15BrN2O3.C9H8ClN5.C5H3Cl2N.C4H6N4.2CH2O2/c1-22(2,3)33-21(31)30-16-8-17(32-4)15(7-13(16)10-27-30)28-19-9-20(26-12-25-19)29-18-6-5-14(23)11-24-18;2*1-11-5-15(26-2)14(6-12(11)8-20)24-17-7-18(23-10-22-17)25-16-4-3-13(19)9-21-16;1-13(2,3)19-12(17)16-10-6-11(18-4)9(14)5-8(10)7-15-16;10-6-1-2-8(12-4-6)15-9-3-7(11)13-5-14-9;6-4-1-2-5(7)8-3-4;5-3-1-4(6)8-2-7-3;2*2-1-3/h5-12H,1-4H3,(H2,24,25,26,28,29);2*3-10,20H,1-2H3,(H2,21,22,23,24,25);5-7H,1-4H3;1-5H,(H3,11,12,13,14,15);1-3H;1-2H,(H4,5,6,7,8);2*1H,(H,2,3)/b;2*20-8+;;;;;;
InChIKeyAVSHGVZSCKSPNK-BLCZEDTASA-N
XLogP20.68
TPSA603.08 Ų
H-Bond Donors14
H-Bond Acceptors41
Rotatable Bonds20
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002104.56
LogP ≤ 520.68
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 5-bromo-6-methoxyindazole-1-carboxylate;tert-butyl 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate;bis(6-N-(5-chloro-2-pyridinyl)-4-N-(5-methanimidoyl-2-methoxy-4-methylphenyl)pyrimidine-4,6-diamine);4-N-(5-chloro-2-pyridinyl)pyrimidine-4,6-diamine;2,5-dichloropyridine;formic acid;pyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-6-methoxyindazole-1-carboxylate;tert-butyl 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate;bis(6-N-(5-chloro-2-pyridinyl)-4-N-(5-methanimidoyl-2-methoxy-4-methylphenyl)pyrimidine-4,6-diamine);4-N-(5-chloro-2-pyridinyl)pyrimidine-4,6-diamine;2,5-dichloropyridine;formic acid;pyrimidine-4,6-diamine?
The IUPAC name of tert-butyl 5-bromo-6-methoxyindazole-1-carboxylate;tert-butyl 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate;bis(6-N-(5-chloro-2-pyridinyl)-4-N-(5-methanimidoyl-2-methoxy-4-methylphenyl)pyrimidine-4,6-diamine);4-N-(5-chloro-2-pyridinyl)pyrimidine-4,6-diamine;2,5-dichloropyridine;formic acid;pyrimidine-4,6-diamine (CID 167538385) is tert-butyl 5-bromo-6-methoxyindazole-1-carboxylate;tert-butyl 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate;bis(6-N-(5-chloro-2-pyridinyl)-4-N-(5-methanimidoyl-2-methoxy-4-methylphenyl)pyrimidine-4,6-diamine);4-N-(5-chloro-2-pyridinyl)pyrimidine-4,6-diamine;2,5-dichloropyridine;formic acid;pyrimidine-4,6-diamine.
What is the SMILES notation for tert-butyl 5-bromo-6-methoxyindazole-1-carboxylate;tert-butyl 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate;bis(6-N-(5-chloro-2-pyridinyl)-4-N-(5-methanimidoyl-2-methoxy-4-methylphenyl)pyrimidine-4,6-diamine);4-N-(5-chloro-2-pyridinyl)pyrimidine-4,6-diamine;2,5-dichloropyridine;formic acid;pyrimidine-4,6-diamine?
The canonical SMILES for tert-butyl 5-bromo-6-methoxyindazole-1-carboxylate;tert-butyl 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate;bis(6-N-(5-chloro-2-pyridinyl)-4-N-(5-methanimidoyl-2-methoxy-4-methylphenyl)pyrimidine-4,6-diamine);4-N-(5-chloro-2-pyridinyl)pyrimidine-4,6-diamine;2,5-dichloropyridine;formic acid;pyrimidine-4,6-diamine is COc1cc2c(cnn2C(=O)OC(C)(C)C)cc1Br.COc1cc2c(cnn2C(=O)OC(C)(C)C)cc1Nc1cc(Nc2ccc(Cl)cn2)ncn1.Clc1ccc(Cl)nc1.Nc1cc(N)ncn1.Nc1cc(Nc2ccc(Cl)cn2)ncn1.O=CO.O=CO.[H]/N=C/c1cc(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c(OC)cc1C.[H]/N=C/c1cc(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c(OC)cc1C.
What is the InChIKey of tert-butyl 5-bromo-6-methoxyindazole-1-carboxylate;tert-butyl 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate;bis(6-N-(5-chloro-2-pyridinyl)-4-N-(5-methanimidoyl-2-methoxy-4-methylphenyl)pyrimidine-4,6-diamine);4-N-(5-chloro-2-pyridinyl)pyrimidine-4,6-diamine;2,5-dichloropyridine;formic acid;pyrimidine-4,6-diamine?
The InChIKey is AVSHGVZSCKSPNK-BLCZEDTASA-N. The full InChI is InChI=1S/C22H22ClN7O3.2C18H17ClN6O.C13H15BrN2O3.C9H8ClN5.C5H3Cl2N.C4H6N4.2CH2O2/c1-22(2,3)33-21(31)30-16-8-17(32-4)15(7-13(16)10-27-30)28-19-9-20(26-12-25-19)29-18-6-5-14(23)11-24-18;2*1-11-5-15(26-2)14(6-12(11)8-20)24-17-7-18(23-10-22-17)25-16-4-3-13(19)9-21-16;1-13(2,3)19-12(17)16-10-6-11(18-4)9(14)5-8(10)7-15-16;10-6-1-2-8(12-4-6)15-9-3-7(11)13-5-14-9;6-4-1-2-5(7)8-3-4;5-3-1-4(6)8-2-7-3;2*2-1-3/h5-12H,1-4H3,(H2,24,25,26,28,29);2*3-10,20H,1-2H3,(H2,21,22,23,24,25);5-7H,1-4H3;1-5H,(H3,11,12,13,14,15);1-3H;1-2H,(H4,5,6,7,8);2*1H,(H,2,3)/b;2*20-8+;;;;;;.
What are the key properties of tert-butyl 5-bromo-6-methoxyindazole-1-carboxylate;tert-butyl 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate;bis(6-N-(5-chloro-2-pyridinyl)-4-N-(5-methanimidoyl-2-methoxy-4-methylphenyl)pyrimidine-4,6-diamine);4-N-(5-chloro-2-pyridinyl)pyrimidine-4,6-diamine;2,5-dichloropyridine;formic acid;pyrimidine-4,6-diamine?
tert-butyl 5-bromo-6-methoxyindazole-1-carboxylate;tert-butyl 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate;bis(6-N-(5-chloro-2-pyridinyl)-4-N-(5-methanimidoyl-2-methoxy-4-methylphenyl)pyrimidine-4,6-diamine);4-N-(5-chloro-2-pyridinyl)pyrimidine-4,6-diamine;2,5-dichloropyridine;formic acid;pyrimidine-4,6-diamine has a molecular weight of 2104.56 g/mol, XLogP of 20.68, 20 rotatable bonds, 14 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-6-methoxyindazole-1-carboxylate;tert-butyl 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate;bis(6-N-(5-chloro-2-pyridinyl)-4-N-(5-methanimidoyl-2-methoxy-4-methylphenyl)pyrimidine-4,6-diamine);4-N-(5-chloro-2-pyridinyl)pyrimidine-4,6-diamine;2,5-dichloropyridine;formic acid;pyrimidine-4,6-diamine is sourced from PubChem (CID 167538385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).