7-amino-1-[(1S)-3-(dimethylamino)cyclohexyl]-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one

C22H28FN5O — CID 156732551

IUPAC7-amino-1-[(1S)-3-(dimethylamino)cyclohexyl]-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCc1cccc(F)c1N1Cc2cnc(N)cc2N([C@H]2CCCC(N(C)C)C2)C1=O
InChIInChI=1S/C22H28FN5O/c1-14-6-4-9-18(23)21(14)27-13-15-12-25-20(24)11-19(15)28(22(27)29)17-8-5-7-16(10-17)26(2)3/h4,6,9,11-12,16-17H,5,7-8,10,13H2,1-3H3,(H2,24,25)/t16?,17-/m0/s1
InChIKeyJRQWVCDNVPCNES-DJNXLDHESA-N
MW397.50 g/mol
LogP3.93
Rot. Bonds3

About 7-amino-1-[(1S)-3-(dimethylamino)cyclohexyl]-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one

7-amino-1-[(1S)-3-(dimethylamino)cyclohexyl]-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 156732551) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is 7-amino-1-[(1S)-3-(dimethylamino)cyclohexyl]-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-amino-1-[(1S)-3-(dimethylamino)cyclohexyl]-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID156732551
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name7-amino-1-[(1S)-3-(dimethylamino)cyclohexyl]-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one
SMILESCc1cccc(F)c1N1Cc2cnc(N)cc2N([C@H]2CCCC(N(C)C)C2)C1=O
InChIInChI=1S/C22H28FN5O/c1-14-6-4-9-18(23)21(14)27-13-15-12-25-20(24)11-19(15)28(22(27)29)17-8-5-7-16(10-17)26(2)3/h4,6,9,11-12,16-17H,5,7-8,10,13H2,1-3H3,(H2,24,25)/t16?,17-/m0/s1
InChIKeyJRQWVCDNVPCNES-DJNXLDHESA-N
XLogP3.93
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(dimethylamino)-1-[(1S,3R)-3-(dimethylamino)cyclohexyl]-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one
CID 166590544
1-[(3R)-azepan-3-yl]-7-chloro-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one
CID 166590565
N-[4-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]-N-dimethylboronamidic acid
CID 166590556
tert-butyl (3R)-3-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 166590582
7-(cyclohexa-1,3-dien-5-yn-1-ylmethylamino)-3-(2-fluoro-6-methylphenyl)-1-piperidin-4-yl-4H-pyrido[4,3-d]pyrimidin-2-one
CID 156732619
tert-butyl (4R)-4-[7-[(2,4-dimethoxyphenyl)methylamino]-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]azepane-1-carboxylate
CID 175845523
3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 87689009
7-(4-amino-2-methoxyanilino)-1-cyclohexyl-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;N-ethyl-N-methylethanamine
CID 157258031
1-cyclobutyl-3-(2,6-dimethylphenyl)-7-[[4-(1-methylpiperidin-4-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 159405437
1-cyclopentyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(3-oxopent-4-enyl)-4H-pyrido[4,3-d]pyrimidin-2-one
CID 148591422
tert-butyl N-[(3R)-1-[3-amino-7-(2-fluoro-6-methylphenyl)isoquinolin-5-yl]piperidin-3-yl]-N-methylcarbamate
CID 167352248
1-cyclopropyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
CID 122474092

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[(1S)-3-(dimethylamino)cyclohexyl]-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 7-amino-1-[(1S)-3-(dimethylamino)cyclohexyl]-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one (CID 156732551) is 7-amino-1-[(1S)-3-(dimethylamino)cyclohexyl]-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-amino-1-[(1S)-3-(dimethylamino)cyclohexyl]-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 7-amino-1-[(1S)-3-(dimethylamino)cyclohexyl]-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one is Cc1cccc(F)c1N1Cc2cnc(N)cc2N([C@H]2CCCC(N(C)C)C2)C1=O.
What is the InChIKey of 7-amino-1-[(1S)-3-(dimethylamino)cyclohexyl]-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is JRQWVCDNVPCNES-DJNXLDHESA-N. The full InChI is InChI=1S/C22H28FN5O/c1-14-6-4-9-18(23)21(14)27-13-15-12-25-20(24)11-19(15)28(22(27)29)17-8-5-7-16(10-17)26(2)3/h4,6,9,11-12,16-17H,5,7-8,10,13H2,1-3H3,(H2,24,25)/t16?,17-/m0/s1.
What are the key properties of 7-amino-1-[(1S)-3-(dimethylamino)cyclohexyl]-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one?
7-amino-1-[(1S)-3-(dimethylamino)cyclohexyl]-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 397.50 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-[(1S)-3-(dimethylamino)cyclohexyl]-3-(2-fluoro-6-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 156732551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).