tert-butyl 3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(1-prop-2-enoylazetidin-3-yl)oxypyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane

C91H101Cl3F3N15O12 — CID 157149338

About tert-butyl 3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(1-prop-2-enoylazetidin-3-yl)oxypyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane

tert-butyl 3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(1-prop-2-enoylazetidin-3-yl)oxypyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane (PubChem CID 157149338) has the molecular formula C91H101Cl3F3N15O12 and a molecular weight of 1760.25 g/mol. Its IUPAC name is tert-butyl 3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(1-prop-2-enoylazetidin-3-yl)oxypyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane.

Molecular Properties

• Compound Name: tert-butyl 3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(1-prop-2-enoylazetidin-3-yl)oxypyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane
• PubChem CID: 157149338
• Molecular Formula: C91H101Cl3F3N15O12
• Molecular Weight: 1760.25 g/mol
• Exact Mass: 1757.68
• IUPAC Name: tert-butyl 3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(1-prop-2-enoylazetidin-3-yl)oxypyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane
• SMILES: C.C.C.C=CC(=O)N1CC(Oc2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C1.CC(C)(C)OC(=O)N1CC(O)C1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(OC2CN(C(=O)OC(C)(C)C)C2)c2cc(Cl)c(-c3ccccc3F)nc21
• InChI: InChI=1S/C30H31ClFN5O4.C28H25ClFN5O3.C22H18ClFN4O2.C8H15NO3.3CH4/c1-16(2)23-25(17(3)11-12-33-23)37-26-20(13-21(31)24(34-26)19-9-7-8-10-22(19)32)27(35-28(37)38)40-18-14-36(15-18)29(39)41-30(4,5)6;1-5-22(36)34-13-17(14-34)38-27-19-12-20(29)24(18-8-6-7-9-21(18)30)32-26(19)35(28(37)33-27)25-16(4)10-11-31-23(25)15(2)3;1-11(2)17-19(12(3)8-9-25-17)28-20-14(21(29)27-22(28)30)10-15(23)18(26-20)13-6-4-5-7-16(13)24;1-8(2,3)12-7(11)9-4-6(10)5-9;;;/h7-13,16,18H,14-15H2,1-6H3;5-12,15,17H,1,13-14H2,2-4H3;4-11H,1-3H3,(H,27,29,30);6,10H,4-5H2,1-3H3;3*1H4
• InChIKey: ALBOULKAADWPEO-UHFFFAOYSA-N
• XLogP: 17.77
• TPSA: 320.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.25
LogP ≤ 5	17.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(1-prop-2-enoylazetidin-3-yl)oxypyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane?

The IUPAC name of tert-butyl 3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(1-prop-2-enoylazetidin-3-yl)oxypyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane (CID 157149338) is tert-butyl 3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(1-prop-2-enoylazetidin-3-yl)oxypyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane.

What is the SMILES notation for tert-butyl 3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(1-prop-2-enoylazetidin-3-yl)oxypyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane?

The canonical SMILES for tert-butyl 3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(1-prop-2-enoylazetidin-3-yl)oxypyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane is C.C.C.C=CC(=O)N1CC(Oc2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C1.CC(C)(C)OC(=O)N1CC(O)C1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(OC2CN(C(=O)OC(C)(C)C)C2)c2cc(Cl)c(-c3ccccc3F)nc21.

What is the InChIKey of tert-butyl 3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(1-prop-2-enoylazetidin-3-yl)oxypyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane?

The InChIKey is ALBOULKAADWPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O4.C28H25ClFN5O3.C22H18ClFN4O2.C8H15NO3.3CH4/c1-16(2)23-25(17(3)11-12-33-23)37-26-20(13-21(31)24(34-26)19-9-7-8-10-22(19)32)27(35-28(37)38)40-18-14-36(15-18)29(39)41-30(4,5)6;1-5-22(36)34-13-17(14-34)38-27-19-12-20(29)24(18-8-6-7-9-21(18)30)32-26(19)35(28(37)33-27)25-16(4)10-11-31-23(25)15(2)3;1-11(2)17-19(12(3)8-9-25-17)28-20-14(21(29)27-22(28)30)10-15(23)18(26-20)13-6-4-5-7-16(13)24;1-8(2,3)12-7(11)9-4-6(10)5-9;;;/h7-13,16,18H,14-15H2,1-6H3;5-12,15,17H,1,13-14H2,2-4H3;4-11H,1-3H3,(H,27,29,30);6,10H,4-5H2,1-3H3;3*1H4.

What are the key properties of tert-butyl 3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(1-prop-2-enoylazetidin-3-yl)oxypyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane?

tert-butyl 3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(1-prop-2-enoylazetidin-3-yl)oxypyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane has a molecular weight of 1760.25 g/mol, XLogP of 17.77, 14 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]oxyazetidine-1-carboxylate;tert-butyl 3-hydroxyazetidine-1-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(1-prop-2-enoylazetidin-3-yl)oxypyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;methane is sourced from PubChem (CID 157149338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).