1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C81H78BrCl3F5N19O7 — CID 158189639

About 1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 158189639) has the molecular formula C81H78BrCl3F5N19O7 and a molecular weight of 1710.89 g/mol. Its IUPAC name is 1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158189639
• Molecular Formula: C81H78BrCl3F5N19O7
• Molecular Weight: 1710.89 g/mol
• Exact Mass: 1707.45
• IUPAC Name: 1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)nc(F)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)NC[C@H]1C.Cc1nc(Br)nc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21.Cc1nc(F)nc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21
• InChI: InChI=1S/C30H30ClF2N7O2.C21H16BrClFN5O2.C21H16ClF2N5O2.C9H16N2O/c1-7-23(41)38-13-17(5)39(14-16(38)4)27-20-12-21(31)25(19-10-8-9-11-22(19)32)35-28(20)40(30(42)37-27)26-18(6)34-29(33)36-24(26)15(2)3;1-9(2)15-17(10(3)25-20(22)27-15)29-18-12(19(30)28-21(29)31)8-13(23)16(26-18)11-6-4-5-7-14(11)24;1-9(2)15-17(10(3)25-20(24)27-15)29-18-12(19(30)28-21(29)31)8-13(22)16(26-18)11-6-4-5-7-14(11)23;1-4-9(12)11-6-7(2)10-5-8(11)3/h7-12,15-17H,1,13-14H2,2-6H3;2*4-9H,1-3H3,(H,28,30,31);4,7-8,10H,1,5-6H2,2-3H3/t16-,17+;;;7-,8+/m1..0/s1
• InChIKey: FZOVSXWTCAUOEM-GRSBSOMSSA-N
• XLogP: 14.01
• TPSA: 316.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1710.89
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 158189639) is 1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)nc(F)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)NC[C@H]1C.Cc1nc(Br)nc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21.Cc1nc(F)nc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21.

What is the InChIKey of 1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is FZOVSXWTCAUOEM-GRSBSOMSSA-N. The full InChI is InChI=1S/C30H30ClF2N7O2.C21H16BrClFN5O2.C21H16ClF2N5O2.C9H16N2O/c1-7-23(41)38-13-17(5)39(14-16(38)4)27-20-12-21(31)25(19-10-8-9-11-22(19)32)35-28(20)40(30(42)37-27)26-18(6)34-29(33)36-24(26)15(2)3;1-9(2)15-17(10(3)25-20(22)27-15)29-18-12(19(30)28-21(29)31)8-13(23)16(26-18)11-6-4-5-7-14(11)24;1-9(2)15-17(10(3)25-20(24)27-15)29-18-12(19(30)28-21(29)31)8-13(22)16(26-18)11-6-4-5-7-14(11)23;1-4-9(12)11-6-7(2)10-5-8(11)3/h7-12,15-17H,1,13-14H2,2-6H3;2*4-9H,1-3H3,(H,28,30,31);4,7-8,10H,1,5-6H2,2-3H3/t16-,17+;;;7-,8+/m1..0/s1.

What are the key properties of 1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 1710.89 g/mol, XLogP of 14.01, 12 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2-fluoro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158189639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).