4-[[4-(aminomethyl)cyclohexyl]methylamino]-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide

C21H28ClN5O — CID 11951250

IUPAC4-[[4-(aminomethyl)cyclohexyl]methylamino]-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide
SMILESNCC1CCC(CNc2cc(NCc3ccccc3Cl)ncc2C(N)=O)CC1
InChIInChI=1S/C21H28ClN5O/c22-18-4-2-1-3-16(18)12-26-20-9-19(17(13-27-20)21(24)28)25-11-15-7-5-14(10-23)6-8-15/h1-4,9,13-15H,5-8,10-12,23H2,(H2,24,28)(H2,25,26,27)
InChIKeyPWYVIESTPRRAOE-UHFFFAOYSA-N
MW401.94 g/mol
LogP3.62
Rot. Bonds8

About 4-[[4-(aminomethyl)cyclohexyl]methylamino]-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide

4-[[4-(aminomethyl)cyclohexyl]methylamino]-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide (PubChem CID 11951250) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)cyclohexyl]methylamino]-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[4-(aminomethyl)cyclohexyl]methylamino]-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide
PubChem CID11951250
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC Name4-[[4-(aminomethyl)cyclohexyl]methylamino]-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide
SMILESNCC1CCC(CNc2cc(NCc3ccccc3Cl)ncc2C(N)=O)CC1
InChIInChI=1S/C21H28ClN5O/c22-18-4-2-1-3-16(18)12-26-20-9-19(17(13-27-20)21(24)28)25-11-15-7-5-14(10-23)6-8-15/h1-4,9,13-15H,5-8,10-12,23H2,(H2,24,28)(H2,25,26,27)
InChIKeyPWYVIESTPRRAOE-UHFFFAOYSA-N
XLogP3.62
TPSA106.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)cyclohexyl]methylamino]-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide?
The IUPAC name of 4-[[4-(aminomethyl)cyclohexyl]methylamino]-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide (CID 11951250) is 4-[[4-(aminomethyl)cyclohexyl]methylamino]-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[4-(aminomethyl)cyclohexyl]methylamino]-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide?
The canonical SMILES for 4-[[4-(aminomethyl)cyclohexyl]methylamino]-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide is NCC1CCC(CNc2cc(NCc3ccccc3Cl)ncc2C(N)=O)CC1.
What is the InChIKey of 4-[[4-(aminomethyl)cyclohexyl]methylamino]-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide?
The InChIKey is PWYVIESTPRRAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O/c22-18-4-2-1-3-16(18)12-26-20-9-19(17(13-27-20)21(24)28)25-11-15-7-5-14(10-23)6-8-15/h1-4,9,13-15H,5-8,10-12,23H2,(H2,24,28)(H2,25,26,27).
What are the key properties of 4-[[4-(aminomethyl)cyclohexyl]methylamino]-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide?
4-[[4-(aminomethyl)cyclohexyl]methylamino]-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide has a molecular weight of 401.94 g/mol, XLogP of 3.62, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)cyclohexyl]methylamino]-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 11951250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).