N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C20H25FN4O2 — CID 159367600

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](CO)Cc1ncc2c(n1)CN(C(=O)N[C@@H](C)c1ccc(F)cc1)CC2
InChIInChI=1S/C20H25FN4O2/c1-13(12-26)9-19-22-10-16-7-8-25(11-18(16)24-19)20(27)23-14(2)15-3-5-17(21)6-4-15/h3-6,10,13-14,26H,7-9,11-12H2,1-2H3,(H,23,27)/t13-,14+/m1/s1
InChIKeyLJIFTYBXXZBAQL-KGLIPLIRSA-N
MW372.44 g/mol
LogP2.62
Rot. Bonds5

About N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 159367600) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID159367600
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](CO)Cc1ncc2c(n1)CN(C(=O)N[C@@H](C)c1ccc(F)cc1)CC2
InChIInChI=1S/C20H25FN4O2/c1-13(12-26)9-19-22-10-16-7-8-25(11-18(16)24-19)20(27)23-14(2)15-3-5-17(21)6-4-15/h3-6,10,13-14,26H,7-9,11-12H2,1-2H3,(H,23,27)/t13-,14+/m1/s1
InChIKeyLJIFTYBXXZBAQL-KGLIPLIRSA-N
XLogP2.62
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(3-hydroxy-2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 158276749
N-[(1R)-1-[4-(difluoromethoxy)phenyl]propyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 162001853
N-[(1R)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369620
N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 147434864
N-[(1R)-1-(4-fluorophenyl)propyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 159160288
N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 159787508
N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(4-fluoro-2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 158669708
N-[3-amino-1-[4-(trifluoromethyl)phenyl]propyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 147600913
N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 158703555
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3-chloro-4-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 158837024
N-[(1R)-1-(4-cyano-3-fluorophenyl)ethyl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 158458799
N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-(6-oxo-1H-pyridin-2-yl)methyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 158764033

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 159367600) is N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is C[C@@H](CO)Cc1ncc2c(n1)CN(C(=O)N[C@@H](C)c1ccc(F)cc1)CC2.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is LJIFTYBXXZBAQL-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H25FN4O2/c1-13(12-26)9-19-22-10-16-7-8-25(11-18(16)24-19)20(27)23-14(2)15-3-5-17(21)6-4-15/h3-6,10,13-14,26H,7-9,11-12H2,1-2H3,(H,23,27)/t13-,14+/m1/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 372.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(2R)-3-hydroxy-2-methylpropyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 159367600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).