6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)pyrido[2,3-d]pyrimidin-2-one

C31H34ClFN6O3 — CID 138462446

IUPAC6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(C3=C(C)C=CNC3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C31H34ClFN6O3/c1-7-24(41)37-14-19(6)38(15-18(37)5)29-20-13-21(32)27(25-22(33)9-8-10-23(25)40)35-30(20)39(31(42)36-29)28-17(4)11-12-34-26(28)16(2)3/h7-13,16,18-19,26,34,40H,1,14-15H2,2-6H3/t18-,19+,26?/m1/s1
InChIKeyJWGPTTQGKVBLTB-LZAQRQNFSA-N
MW593.10 g/mol
LogP4.94
Rot. Bonds5

About 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 138462446) has the molecular formula C31H34ClFN6O3 and a molecular weight of 593.10 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID138462446
Molecular FormulaC31H34ClFN6O3
Molecular Weight593.10 g/mol
Exact Mass592.24
IUPAC Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(C3=C(C)C=CNC3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C31H34ClFN6O3/c1-7-24(41)37-14-19(6)38(15-18(37)5)29-20-13-21(32)27(25-22(33)9-8-10-23(25)40)35-30(20)39(31(42)36-29)28-17(4)11-12-34-26(28)16(2)3/h7-13,16,18-19,26,34,40H,1,14-15H2,2-6H3/t18-,19+,26?/m1/s1
InChIKeyJWGPTTQGKVBLTB-LZAQRQNFSA-N
XLogP4.94
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.10
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)pyrido[2,3-d]pyrimidin-2-one (CID 138462446) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(C3=C(C)C=CNC3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is JWGPTTQGKVBLTB-LZAQRQNFSA-N. The full InChI is InChI=1S/C31H34ClFN6O3/c1-7-24(41)37-14-19(6)38(15-18(37)5)29-20-13-21(32)27(25-22(33)9-8-10-23(25)40)35-30(20)39(31(42)36-29)28-17(4)11-12-34-26(28)16(2)3/h7-13,16,18-19,26,34,40H,1,14-15H2,2-6H3/t18-,19+,26?/m1/s1.
What are the key properties of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 593.10 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-1,2-dihydropyridin-3-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 138462446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).