tert-butyl 5-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 5-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluorophenyl)boronic acid;methane

C124H146BCl6F3N24O14 — CID 159068109

About tert-butyl 5-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 5-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluorophenyl)boronic acid;methane

tert-butyl 5-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 5-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluorophenyl)boronic acid;methane (PubChem CID 159068109) has the molecular formula C124H146BCl6F3N24O14 and a molecular weight of 2477.21 g/mol. Its IUPAC name is tert-butyl 5-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 5-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluorophenyl)boronic acid;methane.

Molecular Properties

• Compound Name: tert-butyl 5-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 5-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluorophenyl)boronic acid;methane
• PubChem CID: 159068109
• Molecular Formula: C124H146BCl6F3N24O14
• Molecular Weight: 2477.21 g/mol
• Exact Mass: 2472.96
• IUPAC Name: tert-butyl 5-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 5-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluorophenyl)boronic acid;methane
• SMILES: C.C.C.C.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C2CC21.CC(C)(C)OC(=O)N1CCNC2CC21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C3CC32)c2cc(Cl)c(-c3ccccc3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C3CC32)c2cc(Cl)c(Cl)nc21.OB(O)c1ccccc1F
• InChI: InChI=1S/C32H34ClFN6O3.C30H28ClFN6O2.C26H30Cl2N6O3.C16H14Cl2N4O2.C10H18N2O2.C6H6BFO2.4CH4/c1-17(2)25-27(18(3)11-12-35-25)40-29-20(15-21(33)26(36-29)19-9-7-8-10-22(19)34)28(37-30(40)41)38-13-14-39(24-16-23(24)38)31(42)43-32(4,5)6;1-5-24(39)36-12-13-37(23-15-22(23)36)28-19-14-20(31)26(18-8-6-7-9-21(18)32)34-29(19)38(30(40)35-28)27-17(4)10-11-33-25(27)16(2)3;1-13(2)19-20(14(3)7-8-29-19)34-23-15(11-16(27)21(28)30-23)22(31-24(34)35)32-9-10-33(18-12-17(18)32)25(36)37-26(4,5)6;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;1-10(2,3)14-9(13)12-5-4-11-7-6-8(7)12;8-6-4-2-1-3-5(6)7(9)10;;;;/h7-12,15,17,23-24H,13-14,16H2,1-6H3;5-11,14,16,22-23H,1,12-13,15H2,2-4H3;7-8,11,13,17-18H,9-10,12H2,1-6H3;4-7H,1-3H3,(H,21,23,24);7-8,11H,4-6H2,1-3H3;1-4,9-10H;4*1H4
• InChIKey: JZHRKBYWGNWCQY-UHFFFAOYSA-N
• XLogP: 22.64
• TPSA: 433.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 15
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2477.21
LogP ≤ 5	22.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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 tert-butyl 5-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 5-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluorophenyl)boronic acid;methane?

The IUPAC name of tert-butyl 5-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 5-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluorophenyl)boronic acid;methane (CID 159068109) is tert-butyl 5-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 5-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluorophenyl)boronic acid;methane.

What is the SMILES notation for tert-butyl 5-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 5-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluorophenyl)boronic acid;methane?

The canonical SMILES for tert-butyl 5-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 5-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluorophenyl)boronic acid;methane is C.C.C.C.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C2CC21.CC(C)(C)OC(=O)N1CCNC2CC21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C3CC32)c2cc(Cl)c(-c3ccccc3F)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C3CC32)c2cc(Cl)c(Cl)nc21.OB(O)c1ccccc1F.

What is the InChIKey of tert-butyl 5-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 5-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluorophenyl)boronic acid;methane?

The InChIKey is JZHRKBYWGNWCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN6O3.C30H28ClFN6O2.C26H30Cl2N6O3.C16H14Cl2N4O2.C10H18N2O2.C6H6BFO2.4CH4/c1-17(2)25-27(18(3)11-12-35-25)40-29-20(15-21(33)26(36-29)19-9-7-8-10-22(19)34)28(37-30(40)41)38-13-14-39(24-16-23(24)38)31(42)43-32(4,5)6;1-5-24(39)36-12-13-37(23-15-22(23)36)28-19-14-20(31)26(18-8-6-7-9-21(18)32)34-29(19)38(30(40)35-28)27-17(4)10-11-33-25(27)16(2)3;1-13(2)19-20(14(3)7-8-29-19)34-23-15(11-16(27)21(28)30-23)22(31-24(34)35)32-9-10-33(18-12-17(18)32)25(36)37-26(4,5)6;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;1-10(2,3)14-9(13)12-5-4-11-7-6-8(7)12;8-6-4-2-1-3-5(6)7(9)10;;;;/h7-12,15,17,23-24H,13-14,16H2,1-6H3;5-11,14,16,22-23H,1,12-13,15H2,2-4H3;7-8,11,13,17-18H,9-10,12H2,1-6H3;4-7H,1-3H3,(H,21,23,24);7-8,11H,4-6H2,1-3H3;1-4,9-10H;4*1H4.

What are the key properties of tert-butyl 5-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 5-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluorophenyl)boronic acid;methane?

tert-butyl 5-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 5-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluorophenyl)boronic acid;methane has a molecular weight of 2477.21 g/mol, XLogP of 22.64, 15 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;tert-butyl 5-[6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl)pyrido[2,3-d]pyrimidin-2-one;6,7-dichloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione;(2-fluorophenyl)boronic acid;methane is sourced from PubChem (CID 159068109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).