N-[2-amino-1-(3-methylphenyl)ethyl]-3-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxamide

C23H29N7O2 — CID 178057051

IUPACN-[2-amino-1-(3-methylphenyl)ethyl]-3-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCc1cccc(C(CN)NC(=O)c2nc(-c3cc(NC4CCOCC4)ncc3C)n[nH]2)c1
InChIInChI=1S/C23H29N7O2/c1-14-4-3-5-16(10-14)19(12-24)27-23(31)22-28-21(29-30-22)18-11-20(25-13-15(18)2)26-17-6-8-32-9-7-17/h3-5,10-11,13,17,19H,6-9,12,24H2,1-2H3,(H,25,26)(H,27,31)(H,28,29,30)
InChIKeyPUDYYROCEBJLNZ-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.50
Rot. Bonds7

About N-[2-amino-1-(3-methylphenyl)ethyl]-3-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxamide

N-[2-amino-1-(3-methylphenyl)ethyl]-3-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 178057051) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[2-amino-1-(3-methylphenyl)ethyl]-3-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-amino-1-(3-methylphenyl)ethyl]-3-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID178057051
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC NameN-[2-amino-1-(3-methylphenyl)ethyl]-3-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCc1cccc(C(CN)NC(=O)c2nc(-c3cc(NC4CCOCC4)ncc3C)n[nH]2)c1
InChIInChI=1S/C23H29N7O2/c1-14-4-3-5-16(10-14)19(12-24)27-23(31)22-28-21(29-30-22)18-11-20(25-13-15(18)2)26-17-6-8-32-9-7-17/h3-5,10-11,13,17,19H,6-9,12,24H2,1-2H3,(H,25,26)(H,27,31)(H,28,29,30)
InChIKeyPUDYYROCEBJLNZ-UHFFFAOYSA-N
XLogP2.50
TPSA130.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 178057058
N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1-[5-methyl-2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide
CID 145213516
N-[2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122636149
N-[2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 178056958
N-[(3-methylphenyl)methyl]-7-(oxan-4-ylamino)-1,6-naphthyridine-2-carboxamide
CID 121474072
2-(2,6-dimethylphenyl)-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine;molecular hydrogen
CID 159162136
1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 65376730
(2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 137495674
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide
CID 129053371
5-chloro-N-cyclohexyl-4-[6-(oxan-4-ylamino)-2-pyridinyl]pyridin-2-amine
CID 70795336
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methylphenyl)propyl]propanamide
CID 170245679
N-[2-amino-1-(3-methylphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)-2,3-dihydro-1H-isoindole-4-carboxamide
CID 163805680

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(3-methylphenyl)ethyl]-3-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[2-amino-1-(3-methylphenyl)ethyl]-3-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxamide (CID 178057051) is N-[2-amino-1-(3-methylphenyl)ethyl]-3-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[2-amino-1-(3-methylphenyl)ethyl]-3-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[2-amino-1-(3-methylphenyl)ethyl]-3-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxamide is Cc1cccc(C(CN)NC(=O)c2nc(-c3cc(NC4CCOCC4)ncc3C)n[nH]2)c1.
What is the InChIKey of N-[2-amino-1-(3-methylphenyl)ethyl]-3-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is PUDYYROCEBJLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-14-4-3-5-16(10-14)19(12-24)27-23(31)22-28-21(29-30-22)18-11-20(25-13-15(18)2)26-17-6-8-32-9-7-17/h3-5,10-11,13,17,19H,6-9,12,24H2,1-2H3,(H,25,26)(H,27,31)(H,28,29,30).
What are the key properties of N-[2-amino-1-(3-methylphenyl)ethyl]-3-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxamide?
N-[2-amino-1-(3-methylphenyl)ethyl]-3-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 2.50, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(3-methylphenyl)ethyl]-3-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 178057051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).