N-[(4-chloro-3-fluorophenyl)-(1,3-oxazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C21H19ClF4N6O2 — CID 123451792

IUPACN-[(4-chloro-3-fluorophenyl)-(1,3-oxazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(Nc1ncc2c(n1)CN(C(=O)NC(c1ccc(Cl)c(F)c1)c1cnco1)CC2)C(F)(F)F
InChIInChI=1S/C21H19ClF4N6O2/c1-11(21(24,25)26)29-19-28-7-13-4-5-32(9-16(13)30-19)20(33)31-18(17-8-27-10-34-17)12-2-3-14(22)15(23)6-12/h2-3,6-8,10-11,18H,4-5,9H2,1H3,(H,31,33)(H,28,29,30)
InChIKeyQKKKHAYHKWYVMR-UHFFFAOYSA-N
MW498.87 g/mol
LogP4.48
Rot. Bonds5

About N-[(4-chloro-3-fluorophenyl)-(1,3-oxazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(4-chloro-3-fluorophenyl)-(1,3-oxazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 123451792) has the molecular formula C21H19ClF4N6O2 and a molecular weight of 498.87 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)-(1,3-oxazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)-(1,3-oxazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID123451792
Molecular FormulaC21H19ClF4N6O2
Molecular Weight498.87 g/mol
Exact Mass498.12
IUPAC NameN-[(4-chloro-3-fluorophenyl)-(1,3-oxazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(Nc1ncc2c(n1)CN(C(=O)NC(c1ccc(Cl)c(F)c1)c1cnco1)CC2)C(F)(F)F
InChIInChI=1S/C21H19ClF4N6O2/c1-11(21(24,25)26)29-19-28-7-13-4-5-32(9-16(13)30-19)20(33)31-18(17-8-27-10-34-17)12-2-3-14(22)15(23)6-12/h2-3,6-8,10-11,18H,4-5,9H2,1H3,(H,31,33)(H,28,29,30)
InChIKeyQKKKHAYHKWYVMR-UHFFFAOYSA-N
XLogP4.48
TPSA96.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.87
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4-chloro-3-fluorophenyl)-(1,3-oxazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

N-[1-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 123968470
N-[(4-chloro-3-fluorophenyl)-pyrrolidin-2-ylmethyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 123678287
N-[(1S,2S)-1-(3-chloro-4-fluorophenyl)-2-hydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645266
N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(1,3-oxazol-5-yl)methyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369515
2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 140626494
N-[(3,4-dichlorophenyl)-(1H-pyrazol-5-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369613
N-[(S)-(3,4-dichlorophenyl)-(1,3-oxazol-5-yl)methyl]-2-[[(3S,4S)-3-fluorooxan-4-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 157260495
N-[[(4R)-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]methylidene]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 162560967
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369687
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-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(5-chloropyrazin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369576
N-[(1S)-2-acetamido-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369657

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)-(1,3-oxazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)-(1,3-oxazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 123451792) is N-[(4-chloro-3-fluorophenyl)-(1,3-oxazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)-(1,3-oxazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)-(1,3-oxazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC(Nc1ncc2c(n1)CN(C(=O)NC(c1ccc(Cl)c(F)c1)c1cnco1)CC2)C(F)(F)F.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)-(1,3-oxazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is QKKKHAYHKWYVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N6O2/c1-11(21(24,25)26)29-19-28-7-13-4-5-32(9-16(13)30-19)20(33)31-18(17-8-27-10-34-17)12-2-3-14(22)15(23)6-12/h2-3,6-8,10-11,18H,4-5,9H2,1H3,(H,31,33)(H,28,29,30).
What are the key properties of N-[(4-chloro-3-fluorophenyl)-(1,3-oxazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(4-chloro-3-fluorophenyl)-(1,3-oxazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 498.87 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)-(1,3-oxazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 123451792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).