tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;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;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;bis(4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride

C110H161Cl2N29O4 — CID 159307948

About tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;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;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;bis(4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride

tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;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;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;bis(4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride (PubChem CID 159307948) has the molecular formula C110H161Cl2N29O4 and a molecular weight of 2024.60 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;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;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;bis(4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;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;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;bis(4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride
• PubChem CID: 159307948
• Molecular Formula: C110H161Cl2N29O4
• Molecular Weight: 2024.60 g/mol
• Exact Mass: 2022.27
• IUPAC Name: tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;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;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;bis(4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride
• SMILES: CCN(C(C)C)C(C)C.Cc1nc(Cl)c2cc[nH]c2n1.Cc1nc(N2CCc3c(c(C)nn3CC34CCC(N)(CC3)CC4)C2)c2cc[nH]c2n1.Cc1nc(N2CCc3c(c(C)nn3CC34CCC(N)(CC3)CC4)C2)c2cc[nH]c2n1.Cc1nc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)OC(C)(C)C)(CC3)CC4)C2)c2cc[nH]c2n1.Cc1nn(CC23CCC(NC(=O)OC(C)(C)C)(CC2)CC3)c2c1CNCC2.Cl
• InChI: InChI=1S/C28H39N7O2.2C23H31N7.C21H34N4O2.C8H19N.C7H6ClN3.ClH/c1-18-21-16-34(24-20-6-14-29-23(20)30-19(2)31-24)15-7-22(21)35(33-18)17-27-8-11-28(12-9-27,13-10-27)32-25(36)37-26(3,4)5;2*1-15-18-13-29(21-17-3-11-25-20(17)26-16(2)27-21)12-4-19(18)30(28-15)14-22-5-8-23(24,9-6-22)10-7-22;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;1-6-9(7(2)3)8(4)5;1-4-10-6(8)5-2-3-9-7(5)11-4;/h6,14H,7-13,15-17H2,1-5H3,(H,32,36)(H,29,30,31);2*3,11H,4-10,12-14,24H2,1-2H3,(H,25,26,27);22H,5-14H2,1-4H3,(H,23,26);7-8H,6H2,1-5H3;2-3H,1H3,(H,9,10,11);1H
• InChIKey: CXIPMHLWQULBQV-UHFFFAOYSA-N
• XLogP: 19.64
• TPSA: 391.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2024.60
LogP ≤ 5	19.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;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;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;bis(4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride?

The IUPAC name of tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;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;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;bis(4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride (CID 159307948) is tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;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;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;bis(4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride.

What is the SMILES notation for tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;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;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;bis(4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride?

The canonical SMILES for tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;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;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;bis(4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride is CCN(C(C)C)C(C)C.Cc1nc(Cl)c2cc[nH]c2n1.Cc1nc(N2CCc3c(c(C)nn3CC34CCC(N)(CC3)CC4)C2)c2cc[nH]c2n1.Cc1nc(N2CCc3c(c(C)nn3CC34CCC(N)(CC3)CC4)C2)c2cc[nH]c2n1.Cc1nc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)OC(C)(C)C)(CC3)CC4)C2)c2cc[nH]c2n1.Cc1nn(CC23CCC(NC(=O)OC(C)(C)C)(CC2)CC3)c2c1CNCC2.Cl.

What is the InChIKey of tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;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;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;bis(4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride?

The InChIKey is CXIPMHLWQULBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O2.2C23H31N7.C21H34N4O2.C8H19N.C7H6ClN3.ClH/c1-18-21-16-34(24-20-6-14-29-23(20)30-19(2)31-24)15-7-22(21)35(33-18)17-27-8-11-28(12-9-27,13-10-27)32-25(36)37-26(3,4)5;2*1-15-18-13-29(21-17-3-11-25-20(17)26-16(2)27-21)12-4-19(18)30(28-15)14-22-5-8-23(24,9-6-22)10-7-22;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;1-6-9(7(2)3)8(4)5;1-4-10-6(8)5-2-3-9-7(5)11-4;/h6,14H,7-13,15-17H2,1-5H3,(H,32,36)(H,29,30,31);2*3,11H,4-10,12-14,24H2,1-2H3,(H,25,26,27);22H,5-14H2,1-4H3,(H,23,26);7-8H,6H2,1-5H3;2-3H,1H3,(H,9,10,11);1H.

What are the key properties of tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;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;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;bis(4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride?

tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;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;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;bis(4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride has a molecular weight of 2024.60 g/mol, XLogP of 19.64, 16 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]carbamate;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;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;N-ethyl-N-propan-2-ylpropan-2-amine;bis(4-[[3-methyl-5-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]bicyclo[2.2.2]octan-1-amine);hydrochloride is sourced from PubChem (CID 159307948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).