1,1-bis(bromomethyl)cyclobutane;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;7-chloro-1,3,5-trimethylpyrazolo[4,5-d]pyrimidine;bis(6-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane);bis(4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine)

C170H241Br2ClN46O6 — CID 158940077

About 1,1-bis(bromomethyl)cyclobutane;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;7-chloro-1,3,5-trimethylpyrazolo[4,5-d]pyrimidine;bis(6-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane);bis(4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine)

1,1-bis(bromomethyl)cyclobutane;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;7-chloro-1,3,5-trimethylpyrazolo[4,5-d]pyrimidine;bis(6-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane);bis(4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine) (PubChem CID 158940077) has the molecular formula C170H241Br2ClN46O6 and a molecular weight of 3220.37 g/mol. Its IUPAC name is 1,1-bis(bromomethyl)cyclobutane;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;7-chloro-1,3,5-trimethylpyrazolo[4,5-d]pyrimidine;bis(6-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane);bis(4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine).

Molecular Properties

• Compound Name: 1,1-bis(bromomethyl)cyclobutane;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;7-chloro-1,3,5-trimethylpyrazolo[4,5-d]pyrimidine;bis(6-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane);bis(4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine)
• PubChem CID: 158940077
• Molecular Formula: C170H241Br2ClN46O6
• Molecular Weight: 3220.37 g/mol
• Exact Mass: 3215.80
• IUPAC Name: 1,1-bis(bromomethyl)cyclobutane;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;7-chloro-1,3,5-trimethylpyrazolo[4,5-d]pyrimidine;bis(6-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane);bis(4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine)
• SMILES: BrCC1(CBr)CCC1.Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5CC6(COC6)C5)(CC3)CC4)C2)c2cnn(C)c2n1.Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5CC6(COC6)C5)(CC3)CC4)C2)c2cnn(C)c2n1.Cc1nc(Cl)c2c(n1)c(C)nn2C.Cc1nc(N2CCc3c(c(C)nn3CC34CCC(N)(CC3)CC4)C2)c2c(n1)c(C)nn2C.Cc1nc(N2CCc3c(c(C)nn3CC34CCC(N)(CC3)CC4)C2)c2c(n1)c(C)nn2C.Cc1nc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)OC(C)(C)C)(CC3)CC4)C2)c2c(n1)c(C)nn2C.Cc1nn(CC23CCC(NC(=O)OC(C)(C)C)(CC2)CC3)c2c1CNCC2
• InChI: InChI=1S/C29H42N8O2.2C29H39N7O.2C24H34N8.C21H34N4O2.C8H9ClN4.C6H10Br2/c1-18-21-16-36(25-24-23(30-20(3)31-25)19(2)33-35(24)7)15-8-22(21)37(34-18)17-28-9-12-29(13-10-28,14-11-28)32-26(38)39-27(4,5)6;2*1-20-12-25(22-13-30-33(3)26(22)31-20)34-11-4-24-23(14-34)21(2)32-36(24)17-27-5-8-29(9-6-27,10-7-27)35-15-28(16-35)18-37-19-28;2*1-15-18-13-31(22-21-20(26-17(3)27-22)16(2)28-30(21)4)12-5-19(18)32(29-15)14-23-6-9-24(25,10-7-23)11-8-23;1-15-16-13-22-12-5-17(16)25(24-15)14-20-6-9-21(10-7-20,11-8-20)23-18(26)27-19(2,3)4;1-4-6-7(13(3)12-4)8(9)11-5(2)10-6;7-4-6(5-8)2-1-3-6/h8-17H2,1-7H3,(H,32,38);2*12-13H,4-11,14-19H2,1-3H3;2*5-14,25H2,1-4H3;22H,5-14H2,1-4H3,(H,23,26);1-3H3;1-5H2
• InChIKey: JKDFSHGMEIOUFM-UHFFFAOYSA-N
• XLogP: 26.44
• TPSA: 524.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 50
• Rotatable Bonds: 23
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3220.37
LogP ≤ 5	26.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(bromomethyl)cyclobutane;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;7-chloro-1,3,5-trimethylpyrazolo[4,5-d]pyrimidine;bis(6-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane);bis(4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine)?

The IUPAC name of 1,1-bis(bromomethyl)cyclobutane;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;7-chloro-1,3,5-trimethylpyrazolo[4,5-d]pyrimidine;bis(6-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane);bis(4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine) (CID 158940077) is 1,1-bis(bromomethyl)cyclobutane;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;7-chloro-1,3,5-trimethylpyrazolo[4,5-d]pyrimidine;bis(6-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane);bis(4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine).

What is the SMILES notation for 1,1-bis(bromomethyl)cyclobutane;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;7-chloro-1,3,5-trimethylpyrazolo[4,5-d]pyrimidine;bis(6-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane);bis(4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine)?

The canonical SMILES for 1,1-bis(bromomethyl)cyclobutane;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;7-chloro-1,3,5-trimethylpyrazolo[4,5-d]pyrimidine;bis(6-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane);bis(4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine) is BrCC1(CBr)CCC1.Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5CC6(COC6)C5)(CC3)CC4)C2)c2cnn(C)c2n1.Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5CC6(COC6)C5)(CC3)CC4)C2)c2cnn(C)c2n1.Cc1nc(Cl)c2c(n1)c(C)nn2C.Cc1nc(N2CCc3c(c(C)nn3CC34CCC(N)(CC3)CC4)C2)c2c(n1)c(C)nn2C.Cc1nc(N2CCc3c(c(C)nn3CC34CCC(N)(CC3)CC4)C2)c2c(n1)c(C)nn2C.Cc1nc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)OC(C)(C)C)(CC3)CC4)C2)c2c(n1)c(C)nn2C.Cc1nn(CC23CCC(NC(=O)OC(C)(C)C)(CC2)CC3)c2c1CNCC2.

What is the InChIKey of 1,1-bis(bromomethyl)cyclobutane;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;7-chloro-1,3,5-trimethylpyrazolo[4,5-d]pyrimidine;bis(6-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane);bis(4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine)?

The InChIKey is JKDFSHGMEIOUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N8O2.2C29H39N7O.2C24H34N8.C21H34N4O2.C8H9ClN4.C6H10Br2/c1-18-21-16-36(25-24-23(30-20(3)31-25)19(2)33-35(24)7)15-8-22(21)37(34-18)17-28-9-12-29(13-10-28,14-11-28)32-26(38)39-27(4,5)6;2*1-20-12-25(22-13-30-33(3)26(22)31-20)34-11-4-24-23(14-34)21(2)32-36(24)17-27-5-8-29(9-6-27,10-7-27)35-15-28(16-35)18-37-19-28;2*1-15-18-13-31(22-21-20(26-17(3)27-22)16(2)28-30(21)4)12-5-19(18)32(29-15)14-23-6-9-24(25,10-7-23)11-8-23;1-15-16-13-22-12-5-17(16)25(24-15)14-20-6-9-21(10-7-20,11-8-20)23-18(26)27-19(2,3)4;1-4-6-7(13(3)12-4)8(9)11-5(2)10-6;7-4-6(5-8)2-1-3-6/h8-17H2,1-7H3,(H,32,38);2*12-13H,4-11,14-19H2,1-3H3;2*5-14,25H2,1-4H3;22H,5-14H2,1-4H3,(H,23,26);1-3H3;1-5H2.

What are the key properties of 1,1-bis(bromomethyl)cyclobutane;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;7-chloro-1,3,5-trimethylpyrazolo[4,5-d]pyrimidine;bis(6-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane);bis(4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine)?

1,1-bis(bromomethyl)cyclobutane;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;7-chloro-1,3,5-trimethylpyrazolo[4,5-d]pyrimidine;bis(6-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane);bis(4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine) has a molecular weight of 3220.37 g/mol, XLogP of 26.44, 23 rotatable bonds, 5 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-bis(bromomethyl)cyclobutane;tert-butyl N-[4-[(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)methyl]-1-bicyclo[2.2.2]octanyl]carbamate;tert-butyl N-[4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;7-chloro-1,3,5-trimethylpyrazolo[4,5-d]pyrimidine;bis(6-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-oxa-6-azaspiro[3.3]heptane);bis(4-[[3-methyl-5-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine) is sourced from PubChem (CID 158940077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).