7-(2-chloro-6-fluorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C30H29ClF2N6O4S — CID 156805799

IUPAC7-(2-chloro-6-fluorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ccnc3S(C)(=O)=O)c3nc(-c4c(F)cccc4Cl)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C30H29ClF2N6O4S/c1-6-23(40)37-12-13-38(17(4)15-37)27-19-14-22(33)25(24-20(31)8-7-9-21(24)32)35-28(19)39(30(41)36-27)26-18(16(2)3)10-11-34-29(26)44(5,42)43/h6-11,14,16-17H,1,12-13,15H2,2-5H3/t17-/m0/s1
InChIKeyONNTUFPFJJSFNU-KRWDZBQOSA-N
MW643.12 g/mol
LogP4.52
Rot. Bonds6

About 7-(2-chloro-6-fluorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

7-(2-chloro-6-fluorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 156805799) has the molecular formula C30H29ClF2N6O4S and a molecular weight of 643.12 g/mol. Its IUPAC name is 7-(2-chloro-6-fluorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-(2-chloro-6-fluorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID156805799
Molecular FormulaC30H29ClF2N6O4S
Molecular Weight643.12 g/mol
Exact Mass642.16
IUPAC Name7-(2-chloro-6-fluorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ccnc3S(C)(=O)=O)c3nc(-c4c(F)cccc4Cl)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C30H29ClF2N6O4S/c1-6-23(40)37-12-13-38(17(4)15-37)27-19-14-22(33)25(24-20(31)8-7-9-21(24)32)35-28(19)39(30(41)36-27)26-18(16(2)3)10-11-34-29(26)44(5,42)43/h6-11,14,16-17H,1,12-13,15H2,2-5H3/t17-/m0/s1
InChIKeyONNTUFPFJJSFNU-KRWDZBQOSA-N
XLogP4.52
TPSA118.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.12
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-(2-chloro-6-fluorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-6-fluorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 7-(2-chloro-6-fluorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 156805799) is 7-(2-chloro-6-fluorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-(2-chloro-6-fluorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 7-(2-chloro-6-fluorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ccnc3S(C)(=O)=O)c3nc(-c4c(F)cccc4Cl)c(F)cc23)[C@@H](C)C1.
What is the InChIKey of 7-(2-chloro-6-fluorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is ONNTUFPFJJSFNU-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H29ClF2N6O4S/c1-6-23(40)37-12-13-38(17(4)15-37)27-19-14-22(33)25(24-20(31)8-7-9-21(24)32)35-28(19)39(30(41)36-27)26-18(16(2)3)10-11-34-29(26)44(5,42)43/h6-11,14,16-17H,1,12-13,15H2,2-5H3/t17-/m0/s1.
What are the key properties of 7-(2-chloro-6-fluorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
7-(2-chloro-6-fluorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 643.12 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-6-fluorophenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methylsulfonyl-4-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 156805799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).