2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide

C27H29N9O — CID 137102849

IUPAC2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
SMILESCC(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(N6CCN(C)CC6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C27H29N9O/c1-16(2)27(37)31-19-10-17(13-28-15-19)18-11-21-24(33-34-25(21)30-14-18)23-12-20-22(32-23)4-5-29-26(20)36-8-6-35(3)7-9-36/h4-5,10-16,32H,6-9H2,1-3H3,(H,31,37)(H,30,33,34)
InChIKeyTVMYUJCGKRHDRS-UHFFFAOYSA-N
MW495.59 g/mol
LogP3.91
Rot. Bonds5

About 2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide

2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide (PubChem CID 137102849) has the molecular formula C27H29N9O and a molecular weight of 495.59 g/mol. Its IUPAC name is 2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
PubChem CID137102849
Molecular FormulaC27H29N9O
Molecular Weight495.59 g/mol
Exact Mass495.25
IUPAC Name2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
SMILESCC(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(N6CCN(C)CC6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C27H29N9O/c1-16(2)27(37)31-19-10-17(13-28-15-19)18-11-21-24(33-34-25(21)30-14-18)23-12-20-22(32-23)4-5-29-26(20)36-8-6-35(3)7-9-36/h4-5,10-16,32H,6-9H2,1-3H3,(H,31,37)(H,30,33,34)
InChIKeyTVMYUJCGKRHDRS-UHFFFAOYSA-N
XLogP3.91
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide?
The IUPAC name of 2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide (CID 137102849) is 2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide.
What is the SMILES notation for 2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide?
The canonical SMILES for 2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide is CC(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(N6CCN(C)CC6)nccc5[nH]4)c3c2)c1.
What is the InChIKey of 2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide?
The InChIKey is TVMYUJCGKRHDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O/c1-16(2)27(37)31-19-10-17(13-28-15-19)18-11-21-24(33-34-25(21)30-14-18)23-12-20-22(32-23)4-5-29-26(20)36-8-6-35(3)7-9-36/h4-5,10-16,32H,6-9H2,1-3H3,(H,31,37)(H,30,33,34).
What are the key properties of 2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide?
2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide has a molecular weight of 495.59 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 137102849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).