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

C31H32Cl2FN7O2S — CID 155344995

IUPAC7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-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(SC)ccnc3C(C)C)c3nc(-c4c(N)ccc(Cl)c4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C31H32Cl2FN7O2S/c1-7-23(42)39-13-17(5)40(14-16(39)4)29-18-12-20(33)27(24-21(35)9-8-19(32)25(24)34)37-30(18)41(31(43)38-29)28-22(44-6)10-11-36-26(28)15(2)3/h7-12,15-17H,1,13-14,35H2,2-6H3/t16-,17+/m1/s1
InChIKeyRFAUMJRHAAXLEJ-SJORKVTESA-N
MW656.62 g/mol
LogP6.33
Rot. Bonds6

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

7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 155344995) has the molecular formula C31H32Cl2FN7O2S and a molecular weight of 656.62 g/mol. Its IUPAC name is 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID155344995
Molecular FormulaC31H32Cl2FN7O2S
Molecular Weight656.62 g/mol
Exact Mass655.17
IUPAC Name7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-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(SC)ccnc3C(C)C)c3nc(-c4c(N)ccc(Cl)c4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C31H32Cl2FN7O2S/c1-7-23(42)39-13-17(5)40(14-16(39)4)29-18-12-20(33)27(24-21(35)9-8-19(32)25(24)34)37-30(18)41(31(43)38-29)28-22(44-6)10-11-36-26(28)15(2)3/h7-12,15-17H,1,13-14,35H2,2-6H3/t16-,17+/m1/s1
InChIKeyRFAUMJRHAAXLEJ-SJORKVTESA-N
XLogP6.33
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.62
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 155344995) is 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-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(SC)ccnc3C(C)C)c3nc(-c4c(N)ccc(Cl)c4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is RFAUMJRHAAXLEJ-SJORKVTESA-N. The full InChI is InChI=1S/C31H32Cl2FN7O2S/c1-7-23(42)39-13-17(5)40(14-16(39)4)29-18-12-20(33)27(24-21(35)9-8-19(32)25(24)34)37-30(18)41(31(43)38-29)28-22(44-6)10-11-36-26(28)15(2)3/h7-12,15-17H,1,13-14,35H2,2-6H3/t16-,17+/m1/s1.
What are the key properties of 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 656.62 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-amino-3-chloro-2-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 155344995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).