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

C123H132Cl4F4N18O18S4 — CID 158718646

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

tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfinyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 158718646) has the molecular formula C123H132Cl4F4N18O18S4 and a molecular weight of 2496.59 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfinyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfinyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 158718646
• Molecular Formula: C123H132Cl4F4N18O18S4
• Molecular Weight: 2496.59 g/mol
• Exact Mass: 2492.75
• IUPAC Name: tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfinyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3ccc(S(C)(=O)=O)cc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.CC(C)c1cc(S(C)(=O)=O)ccc1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21.CC(C)c1cc(S(C)(=O)=O)ccc1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21.CC(C)c1cc(S(C)=O)ccc1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21.C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H39ClFN5O5S.C32H33ClFN5O4S.C23H19ClFN3O4S.C23H19ClFN3O3S.C11H22N2O2/c1-19(2)24-15-22(47(8,44)45)13-14-28(24)41-31-25(16-26(35)29(37-31)23-11-9-10-12-27(23)36)30(38-32(41)42)39-17-21(4)40(18-20(39)3)33(43)46-34(5,6)7;1-7-28(40)37-16-20(5)38(17-19(37)4)30-24-15-25(33)29(22-10-8-9-11-26(22)34)35-31(24)39(32(41)36-30)27-13-12-21(44(6,42)43)14-23(27)18(2)3;1-12(2)15-10-13(33(3,31)32)8-9-19(15)28-21-16(22(29)27-23(28)30)11-17(24)20(26-21)14-6-4-5-7-18(14)25;1-12(2)15-10-13(32(3)31)8-9-19(15)28-21-16(22(29)27-23(28)30)11-17(24)20(26-21)14-6-4-5-7-18(14)25;1-8-7-13(9(2)6-12-8)10(14)15-11(3,4)5/h9-16,19-21H,17-18H2,1-8H3;7-15,18-20H,1,16-17H2,2-6H3;4-12H,1-3H3,(H,27,29,30);4-12H,1-3H3,(H,27,29,30);8-9,12H,6-7H2,1-5H3/t20-,21+;19-,20+;;;8-,9+/m01..0/s1
• InChIKey: IJQDIRIAHFDYOS-PBUSUPRDSA-N
• XLogP: 22.04
• TPSA: 448.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 19
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2496.59
LogP ≤ 5	22.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfinyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 158718646) is tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfinyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfinyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3ccc(S(C)(=O)=O)cc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.CC(C)c1cc(S(C)(=O)=O)ccc1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21.CC(C)c1cc(S(C)(=O)=O)ccc1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21.CC(C)c1cc(S(C)=O)ccc1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21.C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C.

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

The InChIKey is IJQDIRIAHFDYOS-PBUSUPRDSA-N. The full InChI is InChI=1S/C34H39ClFN5O5S.C32H33ClFN5O4S.C23H19ClFN3O4S.C23H19ClFN3O3S.C11H22N2O2/c1-19(2)24-15-22(47(8,44)45)13-14-28(24)41-31-25(16-26(35)29(37-31)23-11-9-10-12-27(23)36)30(38-32(41)42)39-17-21(4)40(18-20(39)3)33(43)46-34(5,6)7;1-7-28(40)37-16-20(5)38(17-19(37)4)30-24-15-25(33)29(22-10-8-9-11-26(22)34)35-31(24)39(32(41)36-30)27-13-12-21(44(6,42)43)14-23(27)18(2)3;1-12(2)15-10-13(33(3,31)32)8-9-19(15)28-21-16(22(29)27-23(28)30)11-17(24)20(26-21)14-6-4-5-7-18(14)25;1-12(2)15-10-13(32(3)31)8-9-19(15)28-21-16(22(29)27-23(28)30)11-17(24)20(26-21)14-6-4-5-7-18(14)25;1-8-7-13(9(2)6-12-8)10(14)15-11(3,4)5/h9-16,19-21H,17-18H2,1-8H3;7-15,18-20H,1,16-17H2,2-6H3;4-12H,1-3H3,(H,27,29,30);4-12H,1-3H3,(H,27,29,30);8-9,12H,6-7H2,1-5H3/t20-,21+;19-,20+;;;8-,9+/m01..0/s1.

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

tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfinyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 2496.59 g/mol, XLogP of 22.04, 19 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfinyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione;6-chloro-7-(2-fluorophenyl)-1-(4-methylsulfonyl-2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158718646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).