N-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

C27H33N7O2 — CID 57402103

IUPACN-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCOc1cccc(CN(CCCN2CCN(C)CC2)C(=O)c2c[nH]c3nc(-c4cn[nH]c4)ccc23)c1
InChIInChI=1S/C27H33N7O2/c1-32-11-13-33(14-12-32)9-4-10-34(19-20-5-3-6-22(15-20)36-2)27(35)24-18-28-26-23(24)7-8-25(31-26)21-16-29-30-17-21/h3,5-8,15-18H,4,9-14,19H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyDAUYMMIZLDRLGQ-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.24
Rot. Bonds9

About N-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

N-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 57402103) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID57402103
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC NameN-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCOc1cccc(CN(CCCN2CCN(C)CC2)C(=O)c2c[nH]c3nc(-c4cn[nH]c4)ccc23)c1
InChIInChI=1S/C27H33N7O2/c1-32-11-13-33(14-12-32)9-4-10-34(19-20-5-3-6-22(15-20)36-2)27(35)24-18-28-26-23(24)7-8-25(31-26)21-16-29-30-17-21/h3,5-8,15-18H,4,9-14,19H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyDAUYMMIZLDRLGQ-UHFFFAOYSA-N
XLogP3.24
TPSA93.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 57402103) is N-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is COc1cccc(CN(CCCN2CCN(C)CC2)C(=O)c2c[nH]c3nc(-c4cn[nH]c4)ccc23)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is DAUYMMIZLDRLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-32-11-13-33(14-12-32)9-4-10-34(19-20-5-3-6-22(15-20)36-2)27(35)24-18-28-26-23(24)7-8-25(31-26)21-16-29-30-17-21/h3,5-8,15-18H,4,9-14,19H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of N-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
N-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 487.61 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 57402103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).