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

C33H35ClFN5O4S — CID 153292776

IUPAC6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(2-methyl-4-methylsulfonyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)cc(S(C)(=O)=O)cc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C33H35ClFN5O4S/c1-8-28(41)38-16-21(6)39(17-20(38)5)31-25-15-26(34)29(23-11-9-10-12-27(23)35)36-32(25)40(33(42)37-31)30-19(4)13-22(45(7,43)44)14-24(30)18(2)3/h8-15,18,20-21H,1,16-17H2,2-7H3/t20-,21+/m1/s1
InChIKeyGYJMTUOLGLPRBE-RTWAWAEBSA-N
MW652.19 g/mol
LogP5.69
Rot. Bonds6

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

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(2-methyl-4-methylsulfonyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292776) has the molecular formula C33H35ClFN5O4S and a molecular weight of 652.19 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(2-methyl-4-methylsulfonyl-6-propan-2-ylphenyl)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-fluorophenyl)-1-(2-methyl-4-methylsulfonyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID153292776
Molecular FormulaC33H35ClFN5O4S
Molecular Weight652.19 g/mol
Exact Mass651.21
IUPAC Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(2-methyl-4-methylsulfonyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)cc(S(C)(=O)=O)cc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C33H35ClFN5O4S/c1-8-28(41)38-16-21(6)39(17-20(38)5)31-25-15-26(34)29(23-11-9-10-12-27(23)35)36-32(25)40(33(42)37-31)30-19(4)13-22(45(7,43)44)14-24(30)18(2)3/h8-15,18,20-21H,1,16-17H2,2-7H3/t20-,21+/m1/s1
InChIKeyGYJMTUOLGLPRBE-RTWAWAEBSA-N
XLogP5.69
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.19
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(2-methyl-4-methylsulfonyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one with MolForge

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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-fluorophenyl)-1-(2-methyl-4-methylsulfonyl-6-propan-2-ylphenyl)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-fluorophenyl)-1-(2-methyl-4-methylsulfonyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 153292776) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(2-methyl-4-methylsulfonyl-6-propan-2-ylphenyl)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-fluorophenyl)-1-(2-methyl-4-methylsulfonyl-6-propan-2-ylphenyl)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-fluorophenyl)-1-(2-methyl-4-methylsulfonyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)cc(S(C)(=O)=O)cc3C(C)C)c3nc(-c4ccccc4F)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-fluorophenyl)-1-(2-methyl-4-methylsulfonyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is GYJMTUOLGLPRBE-RTWAWAEBSA-N. The full InChI is InChI=1S/C33H35ClFN5O4S/c1-8-28(41)38-16-21(6)39(17-20(38)5)31-25-15-26(34)29(23-11-9-10-12-27(23)35)36-32(25)40(33(42)37-31)30-19(4)13-22(45(7,43)44)14-24(30)18(2)3/h8-15,18,20-21H,1,16-17H2,2-7H3/t20-,21+/m1/s1.
What are the key properties of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(2-methyl-4-methylsulfonyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(2-methyl-4-methylsulfonyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 652.19 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 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-fluorophenyl)-1-(2-methyl-4-methylsulfonyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).