N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-2-(oxetan-3-ylamino)-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)pyridine-4-carboxamide

C27H36N6O3 — CID 130460224

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-2-(oxetan-3-ylamino)-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)pyridine-4-carboxamide
SMILES[H]/N=C/c1c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc(C2=CC(C)(C)NC(C)(C)C2)nc1NC1COC1
InChIInChI=1S/C27H36N6O3/c1-15-7-16(2)30-25(35)21(15)12-29-24(34)19-8-22(17-9-26(3,4)33-27(5,6)10-17)32-23(20(19)11-28)31-18-13-36-14-18/h7-9,11,18,28,33H,10,12-14H2,1-6H3,(H,29,34)(H,30,35)(H,31,32)/b28-11+
InChIKeyZIMRYMAJFLWXPM-IPBVOBEMSA-N
MW492.62 g/mol
LogP3.06
Rot. Bonds7

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-2-(oxetan-3-ylamino)-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)pyridine-4-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-2-(oxetan-3-ylamino)-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)pyridine-4-carboxamide (PubChem CID 130460224) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-2-(oxetan-3-ylamino)-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-2-(oxetan-3-ylamino)-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)pyridine-4-carboxamide
PubChem CID130460224
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-2-(oxetan-3-ylamino)-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)pyridine-4-carboxamide
SMILES[H]/N=C/c1c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc(C2=CC(C)(C)NC(C)(C)C2)nc1NC1COC1
InChIInChI=1S/C27H36N6O3/c1-15-7-16(2)30-25(35)21(15)12-29-24(34)19-8-22(17-9-26(3,4)33-27(5,6)10-17)32-23(20(19)11-28)31-18-13-36-14-18/h7-9,11,18,28,33H,10,12-14H2,1-6H3,(H,29,34)(H,30,35)(H,31,32)/b28-11+
InChIKeyZIMRYMAJFLWXPM-IPBVOBEMSA-N
XLogP3.06
TPSA131.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-2-(2,2,2-trifluoroethylamino)pyridine-4-carboxamide
CID 130460065
5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-2-(propan-2-ylamino)-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)pyridine-4-carboxamide
CID 130460223
5-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(oxan-4-ylamino)benzamide
CID 130460089
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-6-[4-(morpholin-4-ylmethyl)phenyl]-2-(propan-2-ylamino)pyridine-4-carboxamide
CID 130459985
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-2-(propan-2-ylamino)-6-propan-2-yloxypyridine-4-carboxamide
CID 130459960
tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]piperidine-1-carboxylate
CID 123346163
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-6-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(propan-2-ylamino)pyridine-4-carboxamide
CID 134525501
(2R)-1-[[3-(cyclopentylamino)-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-4-methanimidoylphenyl]methyl]pyrrolidine-2-carboxamide
CID 130460106
3-methanimidoyl-4-methyl-N-propan-2-yl-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)pyridin-2-amine
CID 130460037
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-(1-piperidin-4-ylpiperidin-4-yl)benzamide
CID 130459778
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-formyl-2-methylphenyl)-2-methanimidoylbenzamide
CID 123882195
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 130460056

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-2-(oxetan-3-ylamino)-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-2-(oxetan-3-ylamino)-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)pyridine-4-carboxamide (CID 130460224) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-2-(oxetan-3-ylamino)-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-2-(oxetan-3-ylamino)-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-2-(oxetan-3-ylamino)-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)pyridine-4-carboxamide is [H]/N=C/c1c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc(C2=CC(C)(C)NC(C)(C)C2)nc1NC1COC1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-2-(oxetan-3-ylamino)-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)pyridine-4-carboxamide?
The InChIKey is ZIMRYMAJFLWXPM-IPBVOBEMSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-15-7-16(2)30-25(35)21(15)12-29-24(34)19-8-22(17-9-26(3,4)33-27(5,6)10-17)32-23(20(19)11-28)31-18-13-36-14-18/h7-9,11,18,28,33H,10,12-14H2,1-6H3,(H,29,34)(H,30,35)(H,31,32)/b28-11+.
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-2-(oxetan-3-ylamino)-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)pyridine-4-carboxamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-2-(oxetan-3-ylamino)-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)pyridine-4-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 3.06, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methanimidoyl-2-(oxetan-3-ylamino)-6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)pyridine-4-carboxamide is sourced from PubChem (CID 130460224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).