4-(1-ethyl-7-methylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine

C24H27N7 — CID 46194952

IUPAC4-(1-ethyl-7-methylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine
SMILESCCn1cc(-c2ccnc(Nc3cccc(N4CCNCC4)c3)n2)c2nccc(C)c21
InChIInChI=1S/C24H27N7/c1-3-30-16-20(22-23(30)17(2)7-9-26-22)21-8-10-27-24(29-21)28-18-5-4-6-19(15-18)31-13-11-25-12-14-31/h4-10,15-16,25H,3,11-14H2,1-2H3,(H,27,28,29)
InChIKeyCPNMRZOGFRVAOX-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.97
Rot. Bonds5

About 4-(1-ethyl-7-methylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine

4-(1-ethyl-7-methylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine (PubChem CID 46194952) has the molecular formula C24H27N7 and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-(1-ethyl-7-methylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-ethyl-7-methylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine
PubChem CID46194952
Molecular FormulaC24H27N7
Molecular Weight413.53 g/mol
Exact Mass413.23
IUPAC Name4-(1-ethyl-7-methylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine
SMILESCCn1cc(-c2ccnc(Nc3cccc(N4CCNCC4)c3)n2)c2nccc(C)c21
InChIInChI=1S/C24H27N7/c1-3-30-16-20(22-23(30)17(2)7-9-26-22)21-8-10-27-24(29-21)28-18-5-4-6-19(15-18)31-13-11-25-12-14-31/h4-10,15-16,25H,3,11-14H2,1-2H3,(H,27,28,29)
InChIKeyCPNMRZOGFRVAOX-UHFFFAOYSA-N
XLogP3.97
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-7-methylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-(1-ethyl-7-methylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine (CID 46194952) is 4-(1-ethyl-7-methylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1-ethyl-7-methylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1-ethyl-7-methylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine is CCn1cc(-c2ccnc(Nc3cccc(N4CCNCC4)c3)n2)c2nccc(C)c21.
What is the InChIKey of 4-(1-ethyl-7-methylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine?
The InChIKey is CPNMRZOGFRVAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7/c1-3-30-16-20(22-23(30)17(2)7-9-26-22)21-8-10-27-24(29-21)28-18-5-4-6-19(15-18)31-13-11-25-12-14-31/h4-10,15-16,25H,3,11-14H2,1-2H3,(H,27,28,29).
What are the key properties of 4-(1-ethyl-7-methylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine?
4-(1-ethyl-7-methylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine has a molecular weight of 413.53 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-7-methylpyrrolo[3,2-b]pyridin-3-yl)-N-(3-piperazin-1-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 46194952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).