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

C32H31ClF4N6O2 — CID 153292320

IUPAC6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cccc(F)c4C(F)(F)F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C32H31ClF4N6O2/c1-7-24(44)41-14-19(6)42(15-18(41)5)29-21-13-22(33)27(20-9-8-10-23(34)25(20)32(35,36)37)39-30(21)43(31(45)40-29)28-17(4)11-12-38-26(28)16(2)3/h7-13,16,18-19H,1,14-15H2,2-6H3/t18-,19+/m1/s1
InChIKeyYEJBIBCMLZXKTN-MOPGFXCFSA-N
MW643.09 g/mol
LogP6.70
Rot. Bonds5

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

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292320) has the molecular formula C32H31ClF4N6O2 and a molecular weight of 643.09 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)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-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID153292320
Molecular FormulaC32H31ClF4N6O2
Molecular Weight643.09 g/mol
Exact Mass642.21
IUPAC Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cccc(F)c4C(F)(F)F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C32H31ClF4N6O2/c1-7-24(44)41-14-19(6)42(15-18(41)5)29-21-13-22(33)27(20-9-8-10-23(34)25(20)32(35,36)37)39-30(21)43(31(45)40-29)28-17(4)11-12-38-26(28)16(2)3/h7-13,16,18-19H,1,14-15H2,2-6H3/t18-,19+/m1/s1
InChIKeyYEJBIBCMLZXKTN-MOPGFXCFSA-N
XLogP6.70
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.09
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)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-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 153292320) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)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-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)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-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)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(-c4cccc(F)c4C(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]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is YEJBIBCMLZXKTN-MOPGFXCFSA-N. The full InChI is InChI=1S/C32H31ClF4N6O2/c1-7-24(44)41-14-19(6)42(15-18(41)5)29-21-13-22(33)27(20-9-8-10-23(34)25(20)32(35,36)37)39-30(21)43(31(45)40-29)28-17(4)11-12-38-26(28)16(2)3/h7-13,16,18-19H,1,14-15H2,2-6H3/t18-,19+/m1/s1.
What are the key properties of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 643.09 g/mol, XLogP of 6.70, 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]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).