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

C25H26N8O — CID 166072370

IUPAC4-(benzimidazol-1-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(-n2cnc3ccccc32)c2cc[nH]c2n1
InChIInChI=1S/C25H26N8O/c1-31-11-13-32(14-12-31)17-7-8-20(22(15-17)34-2)28-25-29-23-18(9-10-26-23)24(30-25)33-16-27-19-5-3-4-6-21(19)33/h3-10,15-16H,11-14H2,1-2H3,(H2,26,28,29,30)
InChIKeyKTMRXEPLLMHUMV-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.80
Rot. Bonds5

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

4-(benzimidazol-1-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 166072370) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID166072370
Molecular FormulaC25H26N8O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC Name4-(benzimidazol-1-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(-n2cnc3ccccc32)c2cc[nH]c2n1
InChIInChI=1S/C25H26N8O/c1-31-11-13-32(14-12-31)17-7-8-20(22(15-17)34-2)28-25-29-23-18(9-10-26-23)24(30-25)33-16-27-19-5-3-4-6-21(19)33/h3-10,15-16H,11-14H2,1-2H3,(H2,26,28,29,30)
InChIKeyKTMRXEPLLMHUMV-UHFFFAOYSA-N
XLogP3.80
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-(benzimidazol-1-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 166072370) is 4-(benzimidazol-1-yl)-N-[2-methoxy-4-(4-methylpiperazin-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-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-(benzimidazol-1-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(N2CCN(C)CC2)ccc1Nc1nc(-n2cnc3ccccc32)c2cc[nH]c2n1.
What is the InChIKey of 4-(benzimidazol-1-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is KTMRXEPLLMHUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O/c1-31-11-13-32(14-12-31)17-7-8-20(22(15-17)34-2)28-25-29-23-18(9-10-26-23)24(30-25)33-16-27-19-5-3-4-6-21(19)33/h3-10,15-16H,11-14H2,1-2H3,(H2,26,28,29,30).
What are the key properties of 4-(benzimidazol-1-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-(benzimidazol-1-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 454.54 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 166072370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).