1-[4-amino-1-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxylic acid

C27H31N7O4 — CID 67107368

IUPAC1-[4-amino-1-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCOc1cccc(CC(CC(N)=O)(N2CCN(C)CC2)n2c(C(=O)O)cc3ccc(-c4cn[nH]c4)nc32)c1
InChIInChI=1S/C27H31N7O4/c1-32-8-10-33(11-9-32)27(15-24(28)35,14-18-4-3-5-21(12-18)38-2)34-23(26(36)37)13-19-6-7-22(31-25(19)34)20-16-29-30-17-20/h3-7,12-13,16-17H,8-11,14-15H2,1-2H3,(H2,28,35)(H,29,30)(H,36,37)
InChIKeyVDCJPTBLGXHMST-UHFFFAOYSA-N
MW517.59 g/mol
LogP2.15
Rot. Bonds9

About 1-[4-amino-1-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxylic acid

1-[4-amino-1-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 67107368) has the molecular formula C27H31N7O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is 1-[4-amino-1-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-amino-1-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID67107368
Molecular FormulaC27H31N7O4
Molecular Weight517.59 g/mol
Exact Mass517.24
IUPAC Name1-[4-amino-1-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCOc1cccc(CC(CC(N)=O)(N2CCN(C)CC2)n2c(C(=O)O)cc3ccc(-c4cn[nH]c4)nc32)c1
InChIInChI=1S/C27H31N7O4/c1-32-8-10-33(11-9-32)27(15-24(28)35,14-18-4-3-5-21(12-18)38-2)34-23(26(36)37)13-19-6-7-22(31-25(19)34)20-16-29-30-17-20/h3-7,12-13,16-17H,8-11,14-15H2,1-2H3,(H2,28,35)(H,29,30)(H,36,37)
InChIKeyVDCJPTBLGXHMST-UHFFFAOYSA-N
XLogP2.15
TPSA142.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-1-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 1-[4-amino-1-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 67107368) is 1-[4-amino-1-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 1-[4-amino-1-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 1-[4-amino-1-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxylic acid is COc1cccc(CC(CC(N)=O)(N2CCN(C)CC2)n2c(C(=O)O)cc3ccc(-c4cn[nH]c4)nc32)c1.
What is the InChIKey of 1-[4-amino-1-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is VDCJPTBLGXHMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4/c1-32-8-10-33(11-9-32)27(15-24(28)35,14-18-4-3-5-21(12-18)38-2)34-23(26(36)37)13-19-6-7-22(31-25(19)34)20-16-29-30-17-20/h3-7,12-13,16-17H,8-11,14-15H2,1-2H3,(H2,28,35)(H,29,30)(H,36,37).
What are the key properties of 1-[4-amino-1-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxylic acid?
1-[4-amino-1-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 517.59 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-1-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 67107368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).