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

C32H32ClF3N6O2 — CID 153292905

IUPAC6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4C(F)(F)F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C32H32ClF3N6O2/c1-7-25(43)40-15-20(6)41(16-19(40)5)29-22-14-24(33)27(21-10-8-9-11-23(21)32(34,35)36)38-30(22)42(31(44)39-29)28-18(4)12-13-37-26(28)17(2)3/h7-14,17,19-20H,1,15-16H2,2-6H3/t19-,20+/m1/s1
InChIKeyTZVQSOQEPGKCPZ-UXHICEINSA-N
MW625.10 g/mol
LogP6.56
Rot. Bonds5

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

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292905) has the molecular formula C32H32ClF3N6O2 and a molecular weight of 625.10 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID153292905
Molecular FormulaC32H32ClF3N6O2
Molecular Weight625.10 g/mol
Exact Mass624.22
IUPAC Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4C(F)(F)F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C32H32ClF3N6O2/c1-7-25(43)40-15-20(6)41(16-19(40)5)29-22-14-24(33)27(21-10-8-9-11-23(21)32(34,35)36)38-30(22)42(31(44)39-29)28-18(4)12-13-37-26(28)17(2)3/h7-14,17,19-20H,1,15-16H2,2-6H3/t19-,20+/m1/s1
InChIKeyTZVQSOQEPGKCPZ-UXHICEINSA-N
XLogP6.56
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.10
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]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]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]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]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one (CID 153292905) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]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]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]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]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4C(F)(F)F)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]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is TZVQSOQEPGKCPZ-UXHICEINSA-N. The full InChI is InChI=1S/C32H32ClF3N6O2/c1-7-25(43)40-15-20(6)41(16-19(40)5)29-22-14-24(33)27(21-10-8-9-11-23(21)32(34,35)36)38-30(22)42(31(44)39-29)28-18(4)12-13-37-26(28)17(2)3/h7-14,17,19-20H,1,15-16H2,2-6H3/t19-,20+/m1/s1.
What are the key properties of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one?
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 625.10 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).