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

C31H31ClF3N7O2 — CID 153292322

IUPAC7-(2-amino-3,4,5-trifluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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(-c4cc(F)c(F)c(F)c4N)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C31H31ClF3N7O2/c1-7-22(43)40-12-17(6)41(13-16(40)5)29-19-10-20(32)27(18-11-21(33)23(34)24(35)25(18)36)38-30(19)42(31(44)39-29)28-15(4)8-9-37-26(28)14(2)3/h7-11,14,16-17H,1,12-13,36H2,2-6H3/t16-,17+/m1/s1
InChIKeyJSCGUDSLNMQPAR-SJORKVTESA-N
MW626.08 g/mol
LogP5.54
Rot. Bonds5

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

7-(2-amino-3,4,5-trifluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292322) has the molecular formula C31H31ClF3N7O2 and a molecular weight of 626.08 g/mol. Its IUPAC name is 7-(2-amino-3,4,5-trifluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-(2-amino-3,4,5-trifluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID153292322
Molecular FormulaC31H31ClF3N7O2
Molecular Weight626.08 g/mol
Exact Mass625.22
IUPAC Name7-(2-amino-3,4,5-trifluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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(-c4cc(F)c(F)c(F)c4N)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C31H31ClF3N7O2/c1-7-22(43)40-12-17(6)41(13-16(40)5)29-19-10-20(32)27(18-11-21(33)23(34)24(35)25(18)36)38-30(19)42(31(44)39-29)28-15(4)8-9-37-26(28)14(2)3/h7-11,14,16-17H,1,12-13,36H2,2-6H3/t16-,17+/m1/s1
InChIKeyJSCGUDSLNMQPAR-SJORKVTESA-N
XLogP5.54
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.08
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-3,4,5-trifluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 7-(2-amino-3,4,5-trifluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 153292322) is 7-(2-amino-3,4,5-trifluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-(2-amino-3,4,5-trifluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 7-(2-amino-3,4,5-trifluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-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(-c4cc(F)c(F)c(F)c4N)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 7-(2-amino-3,4,5-trifluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is JSCGUDSLNMQPAR-SJORKVTESA-N. The full InChI is InChI=1S/C31H31ClF3N7O2/c1-7-22(43)40-12-17(6)41(13-16(40)5)29-19-10-20(32)27(18-11-21(33)23(34)24(35)25(18)36)38-30(19)42(31(44)39-29)28-15(4)8-9-37-26(28)14(2)3/h7-11,14,16-17H,1,12-13,36H2,2-6H3/t16-,17+/m1/s1.
What are the key properties of 7-(2-amino-3,4,5-trifluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
7-(2-amino-3,4,5-trifluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 626.08 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-amino-3,4,5-trifluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).