7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C93H88F6N22O7 — CID 163660441

About 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 163660441) has the molecular formula C93H88F6N22O7 and a molecular weight of 1739.86 g/mol. Its IUPAC name is 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 163660441
• Molecular Formula: C93H88F6N22O7
• Molecular Weight: 1739.86 g/mol
• Exact Mass: 1738.71
• IUPAC Name: 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C4CC4)ncnc3C3CC3)c3nc(-c4c(N)cccc4F)c(F)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C4CC4)ncnc3C3CC3)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C4CC4)ncnc3C3CC3)c3nc(-c4ccccc4F)c(F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C31H30F2N8O2.C31H29F2N7O3.C31H29F2N7O2/c1-3-23(42)39-11-12-40(16(2)14-39)29-19-13-21(33)27(24-20(32)5-4-6-22(24)34)37-30(19)41(31(43)38-29)28-25(17-7-8-17)35-15-36-26(28)18-9-10-18;1-3-23(42)38-11-12-39(16(2)14-38)29-19-13-21(33)27(24-20(32)5-4-6-22(24)41)36-30(19)40(31(43)37-29)28-25(17-7-8-17)34-15-35-26(28)18-9-10-18;1-3-24(41)38-12-13-39(17(2)15-38)29-21-14-23(33)27(20-6-4-5-7-22(20)32)36-30(21)40(31(42)37-29)28-25(18-8-9-18)34-16-35-26(28)19-10-11-19/h3-6,13,15-18H,1,7-12,14,34H2,2H3;3-6,13,15-18,41H,1,7-12,14H2,2H3;3-7,14,16-19H,1,8-13,15H2,2H3/t2*16-;17-/m000/s1
• InChIKey: ITXZVNBSELVRNM-WOCUFWBTSA-N
• XLogP: 12.77
• TPSA: 337.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1739.86
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 163660441) is 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C4CC4)ncnc3C3CC3)c3nc(-c4c(N)cccc4F)c(F)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C4CC4)ncnc3C3CC3)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C4CC4)ncnc3C3CC3)c3nc(-c4ccccc4F)c(F)cc23)[C@@H](C)C1.

What is the InChIKey of 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is ITXZVNBSELVRNM-WOCUFWBTSA-N. The full InChI is InChI=1S/C31H30F2N8O2.C31H29F2N7O3.C31H29F2N7O2/c1-3-23(42)39-11-12-40(16(2)14-39)29-19-13-21(33)27(24-20(32)5-4-6-22(24)34)37-30(19)41(31(43)38-29)28-25(17-7-8-17)35-15-36-26(28)18-9-10-18;1-3-23(42)38-11-12-39(16(2)14-38)29-19-13-21(33)27(24-20(32)5-4-6-22(24)41)36-30(19)40(31(43)37-29)28-25(17-7-8-17)34-15-35-26(28)18-9-10-18;1-3-24(41)38-12-13-39(17(2)15-38)29-21-14-23(33)27(20-6-4-5-7-22(20)32)36-30(21)40(31(42)37-29)28-25(18-8-9-18)34-16-35-26(28)19-10-11-19/h3-6,13,15-18H,1,7-12,14,34H2,2H3;3-6,13,15-18,41H,1,7-12,14H2,2H3;3-7,14,16-19H,1,8-13,15H2,2H3/t2*16-;17-/m000/s1.

What are the key properties of 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1739.86 g/mol, XLogP of 12.77, 18 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(4,6-dicyclopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 163660441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).