6-[4-[[(6-amino-3-pyridinyl)methylamino]methylamino]cyclohexyl]-2-anilino-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide

C32H44N8O — CID 90885856

IUPAC6-[4-[[(6-amino-3-pyridinyl)methylamino]methylamino]cyclohexyl]-2-anilino-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
SMILESNc1ccc(CNCNC2CCC(c3ccc(C(=O)NCCN4CCCCC4)c(Nc4ccccc4)n3)CC2)cn1
InChIInChI=1S/C32H44N8O/c33-30-16-9-24(22-36-30)21-34-23-37-26-12-10-25(11-13-26)29-15-14-28(31(39-29)38-27-7-3-1-4-8-27)32(41)35-17-20-40-18-5-2-6-19-40/h1,3-4,7-9,14-16,22,25-26,34,37H,2,5-6,10-13,17-21,23H2,(H2,33,36)(H,35,41)(H,38,39)
InChIKeyFGEMRLZTNAMHDR-UHFFFAOYSA-N
MW556.76 g/mol
LogP4.38
Rot. Bonds12

About 6-[4-[[(6-amino-3-pyridinyl)methylamino]methylamino]cyclohexyl]-2-anilino-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide

6-[4-[[(6-amino-3-pyridinyl)methylamino]methylamino]cyclohexyl]-2-anilino-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide (PubChem CID 90885856) has the molecular formula C32H44N8O and a molecular weight of 556.76 g/mol. Its IUPAC name is 6-[4-[[(6-amino-3-pyridinyl)methylamino]methylamino]cyclohexyl]-2-anilino-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[[(6-amino-3-pyridinyl)methylamino]methylamino]cyclohexyl]-2-anilino-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
PubChem CID90885856
Molecular FormulaC32H44N8O
Molecular Weight556.76 g/mol
Exact Mass556.36
IUPAC Name6-[4-[[(6-amino-3-pyridinyl)methylamino]methylamino]cyclohexyl]-2-anilino-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
SMILESNc1ccc(CNCNC2CCC(c3ccc(C(=O)NCCN4CCCCC4)c(Nc4ccccc4)n3)CC2)cn1
InChIInChI=1S/C32H44N8O/c33-30-16-9-24(22-36-30)21-34-23-37-26-12-10-25(11-13-26)29-15-14-28(31(39-29)38-27-7-3-1-4-8-27)32(41)35-17-20-40-18-5-2-6-19-40/h1,3-4,7-9,14-16,22,25-26,34,37H,2,5-6,10-13,17-21,23H2,(H2,33,36)(H,35,41)(H,38,39)
InChIKeyFGEMRLZTNAMHDR-UHFFFAOYSA-N
XLogP4.38
TPSA120.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.76
LogP ≤ 54.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-[4-[[(6-amino-3-pyridinyl)methylamino]methylamino]cyclohexyl]-2-anilino-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide with MolForge

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Related Compounds

2-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-4-anilino-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
CID 46918314
4-(3,4-dimethoxyanilino)-2-phenyl-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
CID 42882386
5-(aminomethyl)-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide
CID 63724906
2-(methylamino)-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
CID 55211981
2-(2-pyrrolidin-1-ylethylcarbamoyl)benzoic acid;hydrate
CID 21152769
5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylpyridine-3-carboxamide
CID 61241531
2-(2-aminophenyl)-N-[2-(azepan-1-yl)ethyl]acetamide
CID 61239604
N-[2-(azepan-1-yl)ethyl]-2-methylquinoline-4-carboxamide
CID 46291441
2-(1H-indazol-6-ylamino)-6-methyl-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 508482
2-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 135530494
2-amino-4-bromo-N-(2-piperidin-1-ylethyl)benzamide
CID 79723555
2-anilino-N-[2-(azepan-1-yl)ethyl]acetamide
CID 61240014

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(6-amino-3-pyridinyl)methylamino]methylamino]cyclohexyl]-2-anilino-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[4-[[(6-amino-3-pyridinyl)methylamino]methylamino]cyclohexyl]-2-anilino-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide (CID 90885856) is 6-[4-[[(6-amino-3-pyridinyl)methylamino]methylamino]cyclohexyl]-2-anilino-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[[(6-amino-3-pyridinyl)methylamino]methylamino]cyclohexyl]-2-anilino-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[[(6-amino-3-pyridinyl)methylamino]methylamino]cyclohexyl]-2-anilino-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide is Nc1ccc(CNCNC2CCC(c3ccc(C(=O)NCCN4CCCCC4)c(Nc4ccccc4)n3)CC2)cn1.
What is the InChIKey of 6-[4-[[(6-amino-3-pyridinyl)methylamino]methylamino]cyclohexyl]-2-anilino-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
The InChIKey is FGEMRLZTNAMHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N8O/c33-30-16-9-24(22-36-30)21-34-23-37-26-12-10-25(11-13-26)29-15-14-28(31(39-29)38-27-7-3-1-4-8-27)32(41)35-17-20-40-18-5-2-6-19-40/h1,3-4,7-9,14-16,22,25-26,34,37H,2,5-6,10-13,17-21,23H2,(H2,33,36)(H,35,41)(H,38,39).
What are the key properties of 6-[4-[[(6-amino-3-pyridinyl)methylamino]methylamino]cyclohexyl]-2-anilino-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide?
6-[4-[[(6-amino-3-pyridinyl)methylamino]methylamino]cyclohexyl]-2-anilino-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide has a molecular weight of 556.76 g/mol, XLogP of 4.38, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(6-amino-3-pyridinyl)methylamino]methylamino]cyclohexyl]-2-anilino-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 90885856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).