N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide

C31H35N7O — CID 23818663

IUPACN-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide
SMILESNCCCN(Cc1cccc(-c2ccc(N3CCN(c4ccccn4)CC3)c(N)c2)c1)C(=O)c1cccnc1
InChIInChI=1S/C31H35N7O/c32-12-5-15-38(31(39)27-8-4-13-34-22-27)23-24-6-3-7-25(20-24)26-10-11-29(28(33)21-26)36-16-18-37(19-17-36)30-9-1-2-14-35-30/h1-4,6-11,13-14,20-22H,5,12,15-19,23,32-33H2
InChIKeyQZIFDUFYDSPLEE-UHFFFAOYSA-N
MW521.67 g/mol
LogP4.04
Rot. Bonds9

About N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide

N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 23818663) has the molecular formula C31H35N7O and a molecular weight of 521.67 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide
PubChem CID23818663
Molecular FormulaC31H35N7O
Molecular Weight521.67 g/mol
Exact Mass521.29
IUPAC NameN-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide
SMILESNCCCN(Cc1cccc(-c2ccc(N3CCN(c4ccccn4)CC3)c(N)c2)c1)C(=O)c1cccnc1
InChIInChI=1S/C31H35N7O/c32-12-5-15-38(31(39)27-8-4-13-34-22-27)23-24-6-3-7-25(20-24)26-10-11-29(28(33)21-26)36-16-18-37(19-17-36)30-9-1-2-14-35-30/h1-4,6-11,13-14,20-22H,5,12,15-19,23,32-33H2
InChIKeyQZIFDUFYDSPLEE-UHFFFAOYSA-N
XLogP4.04
TPSA104.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 23910259
N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide
CID 23995144
3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
CID 23906318
N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]pyridine-3-carboxamide
CID 23795021
N-(3-aminopropyl)-N-[[3-[4-(4-methylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)phenyl]phenyl]methyl]morpholine-4-carboxamide
CID 23736360
3-[[3-[4-(4-benzylpiperidin-1-yl)-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
CID 23851125
N-[3-[[3-aminopropyl-(4-cyanobenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 23961115
N-[(4-phenylphenyl)methyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 42796236
methyl N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]carbamate
CID 23736689
N-(3-aminopropyl)-N-benzyl-5-fluoropyridine-3-carboxamide
CID 107365924
N-(3-aminopropyl)-N-benzyl-6-methylpyridine-3-carboxamide;dihydrochloride
CID 120649613
N-(3-aminopropyl)-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 79160812

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide (CID 23818663) is N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide is NCCCN(Cc1cccc(-c2ccc(N3CCN(c4ccccn4)CC3)c(N)c2)c1)C(=O)c1cccnc1.
What is the InChIKey of N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is QZIFDUFYDSPLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O/c32-12-5-15-38(31(39)27-8-4-13-34-22-27)23-24-6-3-7-25(20-24)26-10-11-29(28(33)21-26)36-16-18-37(19-17-36)30-9-1-2-14-35-30/h1-4,6-11,13-14,20-22H,5,12,15-19,23,32-33H2.
What are the key properties of N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide?
N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 521.67 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 23818663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).