3-[4-(fluoromethyl)phenyl]-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one

C21H27FN4O — CID 118369700

IUPAC3-[4-(fluoromethyl)phenyl]-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)CC(C)c1ccc(CF)cc1)CC2
InChIInChI=1S/C21H27FN4O/c1-14(2)24-21-23-12-18-8-9-26(13-19(18)25-21)20(27)10-15(3)17-6-4-16(11-22)5-7-17/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,23,24,25)
InChIKeyDWOFRWBMHCHONI-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.84
Rot. Bonds6

About 3-[4-(fluoromethyl)phenyl]-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one

3-[4-(fluoromethyl)phenyl]-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one (PubChem CID 118369700) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-[4-(fluoromethyl)phenyl]-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one.

Molecular Properties

Compound Name3-[4-(fluoromethyl)phenyl]-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
PubChem CID118369700
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name3-[4-(fluoromethyl)phenyl]-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)CC(C)c1ccc(CF)cc1)CC2
InChIInChI=1S/C21H27FN4O/c1-14(2)24-21-23-12-18-8-9-26(13-19(18)25-21)20(27)10-15(3)17-6-4-16(11-22)5-7-17/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,23,24,25)
InChIKeyDWOFRWBMHCHONI-UHFFFAOYSA-N
XLogP3.84
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(fluoromethyl)phenyl]-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
CID 118020985
4-amino-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
CID 118020850
4-[tert-butyl(dimethyl)silyl]oxy-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
CID 140626490
N-[(2S)-1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369697
2-(1,1-difluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 140626311
N-[(1R)-3-cyano-1-(3,4-dichlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 140626508
N-[1-(4-chlorophenyl)-3-(methylamino)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 72680176
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-[(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
2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 140626494
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
N-[1-(3-chloro-4-fluorophenyl)-2-(pyrimidin-2-ylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 123836824

Frequently Asked Questions

What is the IUPAC name of 3-[4-(fluoromethyl)phenyl]-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
The IUPAC name of 3-[4-(fluoromethyl)phenyl]-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one (CID 118369700) is 3-[4-(fluoromethyl)phenyl]-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one.
What is the SMILES notation for 3-[4-(fluoromethyl)phenyl]-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
The canonical SMILES for 3-[4-(fluoromethyl)phenyl]-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one is CC(C)Nc1ncc2c(n1)CN(C(=O)CC(C)c1ccc(CF)cc1)CC2.
What is the InChIKey of 3-[4-(fluoromethyl)phenyl]-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
The InChIKey is DWOFRWBMHCHONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-14(2)24-21-23-12-18-8-9-26(13-19(18)25-21)20(27)10-15(3)17-6-4-16(11-22)5-7-17/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,23,24,25).
What are the key properties of 3-[4-(fluoromethyl)phenyl]-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
3-[4-(fluoromethyl)phenyl]-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one has a molecular weight of 370.47 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(fluoromethyl)phenyl]-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one is sourced from PubChem (CID 118369700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).