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

C30H31ClFN7O3 — CID 148505245

IUPAC6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(1-methyl-6-oxo-4-propan-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)ncn(C)c3=O)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C30H31ClFN7O3/c1-7-23(40)37-13-18(5)38(14-17(37)4)27-20-12-21(31)25(19-10-8-9-11-22(19)32)34-28(20)39(30(42)35-27)26-24(16(2)3)33-15-36(6)29(26)41/h7-12,15-18H,1,13-14H2,2-6H3/t17-,18+/m1/s1
InChIKeyMLLCKBPHQKALKH-MSOLQXFVSA-N
MW592.08 g/mol
LogP4.07
Rot. Bonds5

About 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(1-methyl-6-oxo-4-propan-2-ylpyrimidin-5-yl)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-(1-methyl-6-oxo-4-propan-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 148505245) has the molecular formula C30H31ClFN7O3 and a molecular weight of 592.08 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(1-methyl-6-oxo-4-propan-2-ylpyrimidin-5-yl)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-(1-methyl-6-oxo-4-propan-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID148505245
Molecular FormulaC30H31ClFN7O3
Molecular Weight592.08 g/mol
Exact Mass591.22
IUPAC Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(1-methyl-6-oxo-4-propan-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)ncn(C)c3=O)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C30H31ClFN7O3/c1-7-23(40)37-13-18(5)38(14-17(37)4)27-20-12-21(31)25(19-10-8-9-11-22(19)32)34-28(20)39(30(42)35-27)26-24(16(2)3)33-15-36(6)29(26)41/h7-12,15-18H,1,13-14H2,2-6H3/t17-,18+/m1/s1
InChIKeyMLLCKBPHQKALKH-MSOLQXFVSA-N
XLogP4.07
TPSA106.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.08
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(1-methyl-6-oxo-4-propan-2-ylpyrimidin-5-yl)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-(1-methyl-6-oxo-4-propan-2-ylpyrimidin-5-yl)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-(1-methyl-6-oxo-4-propan-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one (CID 148505245) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(1-methyl-6-oxo-4-propan-2-ylpyrimidin-5-yl)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-(1-methyl-6-oxo-4-propan-2-ylpyrimidin-5-yl)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-(1-methyl-6-oxo-4-propan-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)ncn(C)c3=O)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-(1-methyl-6-oxo-4-propan-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is MLLCKBPHQKALKH-MSOLQXFVSA-N. The full InChI is InChI=1S/C30H31ClFN7O3/c1-7-23(40)37-13-18(5)38(14-17(37)4)27-20-12-21(31)25(19-10-8-9-11-22(19)32)34-28(20)39(30(42)35-27)26-24(16(2)3)33-15-36(6)29(26)41/h7-12,15-18H,1,13-14H2,2-6H3/t17-,18+/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-(1-methyl-6-oxo-4-propan-2-ylpyrimidin-5-yl)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-(1-methyl-6-oxo-4-propan-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 592.08 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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-(1-methyl-6-oxo-4-propan-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 148505245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).