7-cyclopentyl-2-[[5-(3,6-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

C54H65F3N16O4 — CID 158593823

About 7-cyclopentyl-2-[[5-(3,6-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

7-cyclopentyl-2-[[5-(3,6-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 158593823) has the molecular formula C54H65F3N16O4 and a molecular weight of 1059.22 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-(3,6-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-cyclopentyl-2-[[5-(3,6-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 158593823
• Molecular Formula: C54H65F3N16O4
• Molecular Weight: 1059.22 g/mol
• Exact Mass: 1058.53
• IUPAC Name: 7-cyclopentyl-2-[[5-(3,6-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CC(C4)N(CC(F)(F)F)C5)cn3)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CNC(C5)C4)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C28H33F3N8O2.C26H32N8O2/c1-36(2)26(41)22-10-19-12-33-27(35-24(19)39(22)20-5-3-4-6-20)34-23-8-7-18(11-32-23)25(40)37-13-17-9-21(15-37)38(14-17)16-28(29,30)31;1-32(2)25(36)21-10-18-13-29-26(31-23(18)34(21)20-5-3-4-6-20)30-22-8-7-17(12-28-22)24(35)33-14-16-9-19(15-33)27-11-16/h7-8,10-12,17,20-21H,3-6,9,13-16H2,1-2H3,(H,32,33,34,35);7-8,10,12-13,16,19-20,27H,3-6,9,11,14-15H2,1-2H3,(H,28,29,30,31)
• InChIKey: HUTRXWVDYHOLSM-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 207.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.22
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[[5-(3,6-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 7-cyclopentyl-2-[[5-(3,6-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 158593823) is 7-cyclopentyl-2-[[5-(3,6-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-cyclopentyl-2-[[5-(3,6-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 7-cyclopentyl-2-[[5-(3,6-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CC(C4)N(CC(F)(F)F)C5)cn3)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CNC(C5)C4)cn3)nc2n1C1CCCC1.

What is the InChIKey of 7-cyclopentyl-2-[[5-(3,6-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is HUTRXWVDYHOLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N8O2.C26H32N8O2/c1-36(2)26(41)22-10-19-12-33-27(35-24(19)39(22)20-5-3-4-6-20)34-23-8-7-18(11-32-23)25(40)37-13-17-9-21(15-37)38(14-17)16-28(29,30)31;1-32(2)25(36)21-10-18-13-29-26(31-23(18)34(21)20-5-3-4-6-20)30-22-8-7-17(12-28-22)24(35)33-14-16-9-19(15-33)27-11-16/h7-8,10-12,17,20-21H,3-6,9,13-16H2,1-2H3,(H,32,33,34,35);7-8,10,12-13,16,19-20,27H,3-6,9,11,14-15H2,1-2H3,(H,28,29,30,31).

What are the key properties of 7-cyclopentyl-2-[[5-(3,6-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

7-cyclopentyl-2-[[5-(3,6-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 1059.22 g/mol, XLogP of 6.92, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-2-[[5-(3,6-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-[6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 158593823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).