2-[4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;2-piperazin-2-ylacetonitrile

C93H109BCl5F2N23O8 — CID 161292249

About 2-[4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;2-piperazin-2-ylacetonitrile

2-[4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;2-piperazin-2-ylacetonitrile (PubChem CID 161292249) has the molecular formula C93H109BCl5F2N23O8 and a molecular weight of 1903.12 g/mol. Its IUPAC name is 2-[4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;2-piperazin-2-ylacetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;2-piperazin-2-ylacetonitrile
• PubChem CID: 161292249
• Molecular Formula: C93H109BCl5F2N23O8
• Molecular Weight: 1903.12 g/mol
• Exact Mass: 1899.73
• IUPAC Name: 2-[4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;2-piperazin-2-ylacetonitrile
• SMILES: C.C.C.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)cccc4F)c(Cl)cc23)CC1CC#N.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(Cl)c(Cl)cc23)CC1CC#N.CC1(C)OB(c2c(N)cccc2F)OC1(C)C.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.N#CCC1CNCCN1
• InChI: InChI=1S/C31H30ClFN8O2.C25H25Cl2N7O2.C16H14Cl2N4O2.C12H17BFNO2.C6H11N3.3CH4/c1-5-24(42)40-14-13-39(16-19(40)9-11-34)29-20-15-21(32)27(25-22(33)7-6-8-23(25)35)37-30(20)41(31(43)38-29)28-18(4)10-12-36-26(28)17(2)3;1-5-19(35)33-11-10-32(13-16(33)6-8-28)23-17-12-18(26)22(27)30-24(17)34(25(36)31-23)21-15(4)7-9-29-20(21)14(2)3;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(17)13(18)20-14;1-11(2)12(3,4)17-13(16-11)10-8(14)6-5-7-9(10)15;7-2-1-6-5-8-3-4-9-6;;;/h5-8,10,12,15,17,19H,1,9,13-14,16,35H2,2-4H3;5,7,9,12,14,16H,1,6,10-11,13H2,2-4H3;4-7H,1-3H3,(H,21,23,24);5-7H,15H2,1-4H3;6,8-9H,1,3-5H2;3*1H4
• InChIKey: VGMWOMPRZZNFFY-UHFFFAOYSA-N
• XLogP: 15.08
• TPSA: 415.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1903.12
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;2-piperazin-2-ylacetonitrile?

The IUPAC name of 2-[4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;2-piperazin-2-ylacetonitrile (CID 161292249) is 2-[4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;2-piperazin-2-ylacetonitrile.

What is the SMILES notation for 2-[4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;2-piperazin-2-ylacetonitrile?

The canonical SMILES for 2-[4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;2-piperazin-2-ylacetonitrile is C.C.C.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)cccc4F)c(Cl)cc23)CC1CC#N.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(Cl)c(Cl)cc23)CC1CC#N.CC1(C)OB(c2c(N)cccc2F)OC1(C)C.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.N#CCC1CNCCN1.

What is the InChIKey of 2-[4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;2-piperazin-2-ylacetonitrile?

The InChIKey is VGMWOMPRZZNFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN8O2.C25H25Cl2N7O2.C16H14Cl2N4O2.C12H17BFNO2.C6H11N3.3CH4/c1-5-24(42)40-14-13-39(16-19(40)9-11-34)29-20-15-21(32)27(25-22(33)7-6-8-23(25)35)37-30(20)41(31(43)38-29)28-18(4)10-12-36-26(28)17(2)3;1-5-19(35)33-11-10-32(13-16(33)6-8-28)23-17-12-18(26)22(27)30-24(17)34(25(36)31-23)21-15(4)7-9-29-20(21)14(2)3;1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(17)13(18)20-14;1-11(2)12(3,4)17-13(16-11)10-8(14)6-5-7-9(10)15;7-2-1-6-5-8-3-4-9-6;;;/h5-8,10,12,15,17,19H,1,9,13-14,16,35H2,2-4H3;5,7,9,12,14,16H,1,6,10-11,13H2,2-4H3;4-7H,1-3H3,(H,21,23,24);5-7H,15H2,1-4H3;6,8-9H,1,3-5H2;3*1H4.

What are the key properties of 2-[4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;2-piperazin-2-ylacetonitrile?

2-[4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;2-piperazin-2-ylacetonitrile has a molecular weight of 1903.12 g/mol, XLogP of 15.08, 15 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(2-amino-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane;2-piperazin-2-ylacetonitrile is sourced from PubChem (CID 161292249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).