4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C31H46N6O — CID 118443524

IUPAC4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C31H46N6O/c1-4-5-6-7-23(2)33-31-32-20-28-29(22-37(30(28)34-31)26-12-14-27(38)15-13-26)25-10-8-24(9-11-25)21-36-18-16-35(3)17-19-36/h8-11,20,22-23,26-27,38H,4-7,12-19,21H2,1-3H3,(H,32,33,34)/t23-,26?,27?/m0/s1
InChIKeyWDLJSYMVGMNFSD-IVINKASTSA-N
MW518.75 g/mol
LogP5.70
Rot. Bonds10

About 4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 118443524) has the molecular formula C31H46N6O and a molecular weight of 518.75 g/mol. Its IUPAC name is 4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID118443524
Molecular FormulaC31H46N6O
Molecular Weight518.75 g/mol
Exact Mass518.37
IUPAC Name4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C31H46N6O/c1-4-5-6-7-23(2)33-31-32-20-28-29(22-37(30(28)34-31)26-12-14-27(38)15-13-26)25-10-8-24(9-11-25)21-36-18-16-35(3)17-19-36/h8-11,20,22-23,26-27,38H,4-7,12-19,21H2,1-3H3,(H,32,33,34)/t23-,26?,27?/m0/s1
InChIKeyWDLJSYMVGMNFSD-IVINKASTSA-N
XLogP5.70
TPSA69.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 118443524) is 4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is WDLJSYMVGMNFSD-IVINKASTSA-N. The full InChI is InChI=1S/C31H46N6O/c1-4-5-6-7-23(2)33-31-32-20-28-29(22-37(30(28)34-31)26-12-14-27(38)15-13-26)25-10-8-24(9-11-25)21-36-18-16-35(3)17-19-36/h8-11,20,22-23,26-27,38H,4-7,12-19,21H2,1-3H3,(H,32,33,34)/t23-,26?,27?/m0/s1.
What are the key properties of 4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 518.75 g/mol, XLogP of 5.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 118443524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).