2-[4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,5-dichloro-N-(2,2-dimethylpropylcarbamoyl)-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxamide;2,2-dimethylpropan-1-amine;2-piperazin-2-ylacetonitrile

C86H94Cl6F4N18O7 — CID 160785096

About 2-[4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,5-dichloro-N-(2,2-dimethylpropylcarbamoyl)-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxamide;2,2-dimethylpropan-1-amine;2-piperazin-2-ylacetonitrile

2-[4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,5-dichloro-N-(2,2-dimethylpropylcarbamoyl)-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxamide;2,2-dimethylpropan-1-amine;2-piperazin-2-ylacetonitrile (PubChem CID 160785096) has the molecular formula C86H94Cl6F4N18O7 and a molecular weight of 1780.53 g/mol. Its IUPAC name is 2-[4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,5-dichloro-N-(2,2-dimethylpropylcarbamoyl)-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxamide;2,2-dimethylpropan-1-amine;2-piperazin-2-ylacetonitrile.

Molecular Properties

• Compound Name: 2-[4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,5-dichloro-N-(2,2-dimethylpropylcarbamoyl)-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxamide;2,2-dimethylpropan-1-amine;2-piperazin-2-ylacetonitrile
• PubChem CID: 160785096
• Molecular Formula: C86H94Cl6F4N18O7
• Molecular Weight: 1780.53 g/mol
• Exact Mass: 1776.56
• IUPAC Name: 2-[4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,5-dichloro-N-(2,2-dimethylpropylcarbamoyl)-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxamide;2,2-dimethylpropan-1-amine;2-piperazin-2-ylacetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(CC(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1CC#N.CC(C)(C)CN.CC(C)(C)CNC(=O)NC(=O)c1cc(Cl)c(-c2ccccc2F)nc1Cl.CC(C)(C)Cn1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21.N#CCC1CNCCN1.NC(=O)c1cc(Cl)c(-c2ccccc2F)nc1Cl
• InChI: InChI=1S/C27H28ClFN6O2.C18H18Cl2FN3O2.C18H17ClFN3O2.C12H7Cl2FN2O.C6H11N3.C5H13N/c1-5-22(36)34-13-12-33(15-17(34)10-11-30)24-19-14-20(28)23(18-8-6-7-9-21(18)29)31-25(19)35(26(37)32-24)16-27(2,3)4;1-18(2,3)9-22-17(26)24-16(25)11-8-12(19)14(23-15(11)20)10-6-4-5-7-13(10)21;1-18(2,3)9-23-15-11(16(24)22-17(23)25)8-12(19)14(21-15)10-6-4-5-7-13(10)20;13-8-5-7(12(16)18)11(14)17-10(8)6-3-1-2-4-9(6)15;7-2-1-6-5-8-3-4-9-6;1-5(2,3)4-6/h5-9,14,17H,1,10,12-13,15-16H2,2-4H3;4-8H,9H2,1-3H3,(H2,22,24,25,26);4-8H,9H2,1-3H3,(H,22,24,25);1-5H,(H2,16,18);6,8-9H,1,3-5H2;4,6H2,1-3H3
• InChIKey: SBCFRTJJDGISEZ-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 363.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1780.53
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,5-dichloro-N-(2,2-dimethylpropylcarbamoyl)-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxamide;2,2-dimethylpropan-1-amine;2-piperazin-2-ylacetonitrile?

The IUPAC name of 2-[4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,5-dichloro-N-(2,2-dimethylpropylcarbamoyl)-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxamide;2,2-dimethylpropan-1-amine;2-piperazin-2-ylacetonitrile (CID 160785096) is 2-[4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,5-dichloro-N-(2,2-dimethylpropylcarbamoyl)-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxamide;2,2-dimethylpropan-1-amine;2-piperazin-2-ylacetonitrile.

What is the SMILES notation for 2-[4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,5-dichloro-N-(2,2-dimethylpropylcarbamoyl)-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxamide;2,2-dimethylpropan-1-amine;2-piperazin-2-ylacetonitrile?

The canonical SMILES for 2-[4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,5-dichloro-N-(2,2-dimethylpropylcarbamoyl)-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxamide;2,2-dimethylpropan-1-amine;2-piperazin-2-ylacetonitrile is C=CC(=O)N1CCN(c2nc(=O)n(CC(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1CC#N.CC(C)(C)CN.CC(C)(C)CNC(=O)NC(=O)c1cc(Cl)c(-c2ccccc2F)nc1Cl.CC(C)(C)Cn1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21.N#CCC1CNCCN1.NC(=O)c1cc(Cl)c(-c2ccccc2F)nc1Cl.

What is the InChIKey of 2-[4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,5-dichloro-N-(2,2-dimethylpropylcarbamoyl)-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxamide;2,2-dimethylpropan-1-amine;2-piperazin-2-ylacetonitrile?

The InChIKey is SBCFRTJJDGISEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O2.C18H18Cl2FN3O2.C18H17ClFN3O2.C12H7Cl2FN2O.C6H11N3.C5H13N/c1-5-22(36)34-13-12-33(15-17(34)10-11-30)24-19-14-20(28)23(18-8-6-7-9-21(18)29)31-25(19)35(26(37)32-24)16-27(2,3)4;1-18(2,3)9-22-17(26)24-16(25)11-8-12(19)14(23-15(11)20)10-6-4-5-7-13(10)21;1-18(2,3)9-23-15-11(16(24)22-17(23)25)8-12(19)14(21-15)10-6-4-5-7-13(10)20;13-8-5-7(12(16)18)11(14)17-10(8)6-3-1-2-4-9(6)15;7-2-1-6-5-8-3-4-9-6;1-5(2,3)4-6/h5-9,14,17H,1,10,12-13,15-16H2,2-4H3;4-8H,9H2,1-3H3,(H2,22,24,25,26);4-8H,9H2,1-3H3,(H,22,24,25);1-5H,(H2,16,18);6,8-9H,1,3-5H2;4,6H2,1-3H3.

What are the key properties of 2-[4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,5-dichloro-N-(2,2-dimethylpropylcarbamoyl)-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxamide;2,2-dimethylpropan-1-amine;2-piperazin-2-ylacetonitrile?

2-[4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,5-dichloro-N-(2,2-dimethylpropylcarbamoyl)-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxamide;2,2-dimethylpropan-1-amine;2-piperazin-2-ylacetonitrile has a molecular weight of 1780.53 g/mol, XLogP of 16.43, 13 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;2,5-dichloro-N-(2,2-dimethylpropylcarbamoyl)-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxamide;2,2-dimethylpropan-1-amine;2-piperazin-2-ylacetonitrile is sourced from PubChem (CID 160785096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).