7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-[(4R)-4-methyl-6-propan-2-yl-2,3,4,5-tetrahydropyridin-5-yl]-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one

C26H28Cl2F3N7O — CID 167081755

IUPAC7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-[(4R)-4-methyl-6-propan-2-yl-2,3,4,5-tetrahydropyridin-5-yl]-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one
SMILESCC(C)C1=NCC[C@@H](C)C1n1c(=O)nc(N2CCNCC2)c2cc(F)c(-c3c(Cl)c(N)c(F)c(F)c3Cl)nc21
InChIInChI=1S/C26H28Cl2F3N7O/c1-11(2)21-23(12(3)4-5-34-21)38-25-13(24(36-26(38)39)37-8-6-33-7-9-37)10-14(29)22(35-25)15-16(27)18(30)19(31)20(32)17(15)28/h10-12,23,33H,4-9,32H2,1-3H3/t12-,23?/m1/s1
InChIKeyKZWLVCCDXYKUMT-JMXUPQJJSA-N
MW582.46 g/mol
LogP4.85
Rot. Bonds4

About 7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-[(4R)-4-methyl-6-propan-2-yl-2,3,4,5-tetrahydropyridin-5-yl]-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one

7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-[(4R)-4-methyl-6-propan-2-yl-2,3,4,5-tetrahydropyridin-5-yl]-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one (PubChem CID 167081755) has the molecular formula C26H28Cl2F3N7O and a molecular weight of 582.46 g/mol. Its IUPAC name is 7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-[(4R)-4-methyl-6-propan-2-yl-2,3,4,5-tetrahydropyridin-5-yl]-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-[(4R)-4-methyl-6-propan-2-yl-2,3,4,5-tetrahydropyridin-5-yl]-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one
PubChem CID167081755
Molecular FormulaC26H28Cl2F3N7O
Molecular Weight582.46 g/mol
Exact Mass581.17
IUPAC Name7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-[(4R)-4-methyl-6-propan-2-yl-2,3,4,5-tetrahydropyridin-5-yl]-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one
SMILESCC(C)C1=NCC[C@@H](C)C1n1c(=O)nc(N2CCNCC2)c2cc(F)c(-c3c(Cl)c(N)c(F)c(F)c3Cl)nc21
InChIInChI=1S/C26H28Cl2F3N7O/c1-11(2)21-23(12(3)4-5-34-21)38-25-13(24(36-26(38)39)37-8-6-33-7-9-37)10-14(29)22(35-25)15-16(27)18(30)19(31)20(32)17(15)28/h10-12,23,33H,4-9,32H2,1-3H3/t12-,23?/m1/s1
InChIKeyKZWLVCCDXYKUMT-JMXUPQJJSA-N
XLogP4.85
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.46
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-{[1-(propan-2-yl)piperidin-4-yl]amino}-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one
CID 16043321
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one
CID 23647641
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(propan-2-ylamino)-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one
CID 23647634
1-(2,6-Dichloro-phenyl)-6-(2,4-difluoro-benzylamino)-3,4-dihydro-1H-pyrido[3,2-d]pyrimidin-2-one
CID 44352280
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 70887067
1-(4-Chloro-2-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 71590314
1-(2,6-Dichlorophenyl)-7-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)-3,4-dihydropyrido[4,3-d]pyrimidin-2-one
CID 23532605
1-(2,6-Dichlorophenyl)-5-(4-fluorophenyl)-7-[methyl-[1-(methylamino)butan-2-yl]amino]-3,4-dihydropyrido[4,3-d]pyrimidin-2-one
CID 142155871
1-(2,6-Dichlorophenyl)-5-(4-fluorophenyl)-7-[methyl-(5-methylpyrrolidin-3-yl)amino]-3,4-dihydropyrido[4,3-d]pyrimidin-2-one
CID 142802720
6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methylpiperazin-1-yl]-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235319
6-Chloro-7-(2-fluorophenyl)-4-(2-methylpiperazin-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235321
6-chloro-7-(2-fluorophenyl)-1-(4-methyl-6-oxo-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235755

Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-[(4R)-4-methyl-6-propan-2-yl-2,3,4,5-tetrahydropyridin-5-yl]-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-[(4R)-4-methyl-6-propan-2-yl-2,3,4,5-tetrahydropyridin-5-yl]-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one (CID 167081755) is 7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-[(4R)-4-methyl-6-propan-2-yl-2,3,4,5-tetrahydropyridin-5-yl]-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-[(4R)-4-methyl-6-propan-2-yl-2,3,4,5-tetrahydropyridin-5-yl]-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-[(4R)-4-methyl-6-propan-2-yl-2,3,4,5-tetrahydropyridin-5-yl]-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one is CC(C)C1=NCC[C@@H](C)C1n1c(=O)nc(N2CCNCC2)c2cc(F)c(-c3c(Cl)c(N)c(F)c(F)c3Cl)nc21.
What is the InChIKey of 7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-[(4R)-4-methyl-6-propan-2-yl-2,3,4,5-tetrahydropyridin-5-yl]-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one?
The InChIKey is KZWLVCCDXYKUMT-JMXUPQJJSA-N. The full InChI is InChI=1S/C26H28Cl2F3N7O/c1-11(2)21-23(12(3)4-5-34-21)38-25-13(24(36-26(38)39)37-8-6-33-7-9-37)10-14(29)22(35-25)15-16(27)18(30)19(31)20(32)17(15)28/h10-12,23,33H,4-9,32H2,1-3H3/t12-,23?/m1/s1.
What are the key properties of 7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-[(4R)-4-methyl-6-propan-2-yl-2,3,4,5-tetrahydropyridin-5-yl]-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one?
7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-[(4R)-4-methyl-6-propan-2-yl-2,3,4,5-tetrahydropyridin-5-yl]-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one has a molecular weight of 582.46 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-amino-2,6-dichloro-4,5-difluorophenyl)-6-fluoro-1-[(4R)-4-methyl-6-propan-2-yl-2,3,4,5-tetrahydropyridin-5-yl]-4-piperazin-1-ylpyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 167081755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).