[4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone

C25H31N7O2 — CID 167585872

IUPAC[4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc2c(cc1Nc1ncnc(N)c1C1=CCC(C(=O)N3CCN(C)CC3)CC1)C=NC2
InChIInChI=1S/C25H31N7O2/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/h3,11-13,15,17H,4-10,14H2,1-2H3,(H3,26,28,29,30)
InChIKeyXGLSFYJDZJKBAN-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.70
Rot. Bonds5

About [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]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 167585872) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is [4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID167585872
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name[4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc2c(cc1Nc1ncnc(N)c1C1=CCC(C(=O)N3CCN(C)CC3)CC1)C=NC2
InChIInChI=1S/C25H31N7O2/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/h3,11-13,15,17H,4-10,14H2,1-2H3,(H3,26,28,29,30)
InChIKeyXGLSFYJDZJKBAN-UHFFFAOYSA-N
XLogP2.70
TPSA108.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[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-[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
4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidine-5-carboxylic acid
CID 167600605
[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
[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
4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 158817844
(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptan-6-yl)-[4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 159757196
[4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 159626957
[(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
[(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
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
1-[3-[(6-methoxy-1H-isoindol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-methylpropan-1-one
CID 159835012

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-en-1-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [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) is [4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone is COc1cc2c(cc1Nc1ncnc(N)c1C1=CCC(C(=O)N3CCN(C)CC3)CC1)C=NC2.
What is the InChIKey of [4-[4-amino-6-[(6-methoxy-1H-isoindol-5-yl)amino]pyrimidin-5-yl]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is XGLSFYJDZJKBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/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/h3,11-13,15,17H,4-10,14H2,1-2H3,(H3,26,28,29,30).
What are the key properties of [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]cyclohex-3-en-1-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 461.57 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-en-1-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 167585872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).