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

C28H31N9O — CID 137488906

IUPAC3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCN(C)CC6)ccnc5[nH]4)c3n2)c1
InChIInChI=1S/C28H31N9O/c1-17(2)12-25(38)31-19-13-18(15-29-16-19)21-4-5-22-26(32-21)27(35-34-22)23-14-20-24(6-7-30-28(20)33-23)37-10-8-36(3)9-11-37/h4-7,13-17H,8-12H2,1-3H3,(H,30,33)(H,31,38)(H,34,35)
InChIKeyKDBUKEWYLXUJGW-UHFFFAOYSA-N
MW509.62 g/mol
LogP4.30
Rot. Bonds6

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

3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 137488906) has the molecular formula C28H31N9O and a molecular weight of 509.62 g/mol. Its IUPAC name is 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide
PubChem CID137488906
Molecular FormulaC28H31N9O
Molecular Weight509.62 g/mol
Exact Mass509.27
IUPAC Name3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCN(C)CC6)ccnc5[nH]4)c3n2)c1
InChIInChI=1S/C28H31N9O/c1-17(2)12-25(38)31-19-13-18(15-29-16-19)21-4-5-22-26(32-21)27(35-34-22)23-14-20-24(6-7-30-28(20)33-23)37-10-8-36(3)9-11-37/h4-7,13-17H,8-12H2,1-3H3,(H,30,33)(H,31,38)(H,34,35)
InChIKeyKDBUKEWYLXUJGW-UHFFFAOYSA-N
XLogP4.30
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide?
The IUPAC name of 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide (CID 137488906) is 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide.
What is the SMILES notation for 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide?
The canonical SMILES for 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide is CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCN(C)CC6)ccnc5[nH]4)c3n2)c1.
What is the InChIKey of 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide?
The InChIKey is KDBUKEWYLXUJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O/c1-17(2)12-25(38)31-19-13-18(15-29-16-19)21-4-5-22-26(32-21)27(35-34-22)23-14-20-24(6-7-30-28(20)33-23)37-10-8-36(3)9-11-37/h4-7,13-17H,8-12H2,1-3H3,(H,30,33)(H,31,38)(H,34,35).
What are the key properties of 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide?
3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 509.62 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137488906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).