4-(benzimidazol-1-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C30H35N9O — CID 166072368

IUPAC4-(benzimidazol-1-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(-n2cnc3ccccc32)c2cc[nH]c2n1
InChIInChI=1S/C30H35N9O/c1-36-15-17-38(18-16-36)21-10-13-37(14-11-21)22-7-8-25(27(19-22)40-2)33-30-34-28-23(9-12-31-28)29(35-30)39-20-32-24-5-3-4-6-26(24)39/h3-9,12,19-21H,10-11,13-18H2,1-2H3,(H2,31,33,34,35)
InChIKeyLTYSBFHPZOPASG-UHFFFAOYSA-N
MW537.67 g/mol
LogP4.27
Rot. Bonds6

About 4-(benzimidazol-1-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-(benzimidazol-1-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 166072368) has the molecular formula C30H35N9O and a molecular weight of 537.67 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID166072368
Molecular FormulaC30H35N9O
Molecular Weight537.67 g/mol
Exact Mass537.30
IUPAC Name4-(benzimidazol-1-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(-n2cnc3ccccc32)c2cc[nH]c2n1
InChIInChI=1S/C30H35N9O/c1-36-15-17-38(18-16-36)21-10-13-37(14-11-21)22-7-8-25(27(19-22)40-2)33-30-34-28-23(9-12-31-28)29(35-30)39-20-32-24-5-3-4-6-26(24)39/h3-9,12,19-21H,10-11,13-18H2,1-2H3,(H2,31,33,34,35)
InChIKeyLTYSBFHPZOPASG-UHFFFAOYSA-N
XLogP4.27
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-(benzimidazol-1-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 166072368) is 4-(benzimidazol-1-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(benzimidazol-1-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-(benzimidazol-1-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(-n2cnc3ccccc32)c2cc[nH]c2n1.
What is the InChIKey of 4-(benzimidazol-1-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is LTYSBFHPZOPASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O/c1-36-15-17-38(18-16-36)21-10-13-37(14-11-21)22-7-8-25(27(19-22)40-2)33-30-34-28-23(9-12-31-28)29(35-30)39-20-32-24-5-3-4-6-26(24)39/h3-9,12,19-21H,10-11,13-18H2,1-2H3,(H2,31,33,34,35).
What are the key properties of 4-(benzimidazol-1-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-(benzimidazol-1-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 537.67 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 166072368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).