2-[[5-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl N-[3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate

C53H68N16O4 — CID 87368238

About 2-[[5-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl N-[3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate

2-[[5-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl N-[3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate (PubChem CID 87368238) has the molecular formula C53H68N16O4 and a molecular weight of 993.23 g/mol. Its IUPAC name is 2-[[5-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl N-[3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate.

Molecular Properties

• Compound Name: 2-[[5-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl N-[3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
• PubChem CID: 87368238
• Molecular Formula: C53H68N16O4
• Molecular Weight: 993.23 g/mol
• Exact Mass: 992.56
• IUPAC Name: 2-[[5-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl N-[3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
• SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5CC5(N)C4)cn3)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5CC5(NC(=O)OC(C)(C)C)C4)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C29H38N8O3.C24H30N8O/c1-28(2,3)40-27(39)34-29-13-19(29)16-36(17-29)21-10-11-23(30-15-21)32-26-31-14-18-12-22(25(38)35(4)5)37(24(18)33-26)20-8-6-7-9-20;1-30(2)22(33)19-9-15-11-27-23(29-21(15)32(19)17-5-3-4-6-17)28-20-8-7-18(12-26-20)31-13-16-10-24(16,25)14-31/h10-12,14-15,19-20H,6-9,13,16-17H2,1-5H3,(H,34,39)(H,30,31,32,33);7-9,11-12,16-17H,3-6,10,13-14,25H2,1-2H3,(H,26,27,28,29)
• InChIKey: BZZVVBXNRRNIFX-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 222.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.23
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl N-[3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate?

The IUPAC name of 2-[[5-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl N-[3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate (CID 87368238) is 2-[[5-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl N-[3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate.

What is the SMILES notation for 2-[[5-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl N-[3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate?

The canonical SMILES for 2-[[5-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl N-[3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5CC5(N)C4)cn3)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5CC5(NC(=O)OC(C)(C)C)C4)cn3)nc2n1C1CCCC1.

What is the InChIKey of 2-[[5-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl N-[3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate?

The InChIKey is BZZVVBXNRRNIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O3.C24H30N8O/c1-28(2,3)40-27(39)34-29-13-19(29)16-36(17-29)21-10-11-23(30-15-21)32-26-31-14-18-12-22(25(38)35(4)5)37(24(18)33-26)20-8-6-7-9-20;1-30(2)22(33)19-9-15-11-27-23(29-21(15)32(19)17-5-3-4-6-17)28-20-8-7-18(12-26-20)31-13-16-10-24(16,25)14-31/h10-12,14-15,19-20H,6-9,13,16-17H2,1-5H3,(H,34,39)(H,30,31,32,33);7-9,11-12,16-17H,3-6,10,13-14,25H2,1-2H3,(H,26,27,28,29).

What are the key properties of 2-[[5-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl N-[3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate?

2-[[5-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl N-[3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate has a molecular weight of 993.23 g/mol, XLogP of 7.41, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;tert-butyl N-[3-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]carbamate is sourced from PubChem (CID 87368238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).