1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;tert-butyl (2R,5S)-4-[1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C70H80Cl2F2N14O5 — CID 160689538

About 1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;tert-butyl (2R,5S)-4-[1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;tert-butyl (2R,5S)-4-[1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 160689538) has the molecular formula C70H80Cl2F2N14O5 and a molecular weight of 1306.40 g/mol. Its IUPAC name is 1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;tert-butyl (2R,5S)-4-[1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: 1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;tert-butyl (2R,5S)-4-[1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 160689538
• Molecular Formula: C70H80Cl2F2N14O5
• Molecular Weight: 1306.40 g/mol
• Exact Mass: 1304.58
• IUPAC Name: 1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;tert-butyl (2R,5S)-4-[1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)cc(N4CCC4)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.Cc1cc(N2CCC2)nc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
• InChI: InChI=1S/C36H43ClFN7O3.C34H37ClFN7O2/c1-20(2)29-31(21(3)16-28(39-29)42-14-11-15-42)45-33-25(17-26(37)30(40-33)24-12-9-10-13-27(24)38)32(41-34(45)46)43-18-23(5)44(19-22(43)4)35(47)48-36(6,7)8;1-7-28(44)41-17-22(6)42(18-21(41)5)32-24-16-25(35)30(23-11-8-9-12-26(23)36)38-33(24)43(34(45)39-32)31-20(4)15-27(40-13-10-14-40)37-29(31)19(2)3/h9-10,12-13,16-17,20,22-23H,11,14-15,18-19H2,1-8H3;7-9,11-12,15-16,19,21-22H,1,10,13-14,17-18H2,2-6H3/t22-,23+;21-,22+/m01/s1
• InChIKey: RPFNBEWCVRNOTM-UWYRIUCSSA-N
• XLogP: 13.00
• TPSA: 184.15 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1306.40
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;tert-butyl (2R,5S)-4-[1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of 1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;tert-butyl (2R,5S)-4-[1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 160689538) is 1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;tert-butyl (2R,5S)-4-[1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for 1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;tert-butyl (2R,5S)-4-[1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for 1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;tert-butyl (2R,5S)-4-[1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)cc(N4CCC4)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.Cc1cc(N2CCC2)nc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21.

What is the InChIKey of 1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;tert-butyl (2R,5S)-4-[1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is RPFNBEWCVRNOTM-UWYRIUCSSA-N. The full InChI is InChI=1S/C36H43ClFN7O3.C34H37ClFN7O2/c1-20(2)29-31(21(3)16-28(39-29)42-14-11-15-42)45-33-25(17-26(37)30(40-33)24-12-9-10-13-27(24)38)32(41-34(45)46)43-18-23(5)44(19-22(43)4)35(47)48-36(6,7)8;1-7-28(44)41-17-22(6)42(18-21(41)5)32-24-16-25(35)30(23-11-8-9-12-26(23)36)38-33(24)43(34(45)39-32)31-20(4)15-27(40-13-10-14-40)37-29(31)19(2)3/h9-10,12-13,16-17,20,22-23H,11,14-15,18-19H2,1-8H3;7-9,11-12,15-16,19,21-22H,1,10,13-14,17-18H2,2-6H3/t22-,23+;21-,22+/m01/s1.

What are the key properties of 1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;tert-butyl (2R,5S)-4-[1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;tert-butyl (2R,5S)-4-[1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 1306.40 g/mol, XLogP of 13.00, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;tert-butyl (2R,5S)-4-[1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 160689538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).