2-[[5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C33H38N8O3 — CID 67355729

About 2-[[5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

2-[[5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 67355729) has the molecular formula C33H38N8O3 and a molecular weight of 594.72 g/mol. Its IUPAC name is 2-[[5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 67355729
• Molecular Formula: C33H38N8O3
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.31
• IUPAC Name: 2-[[5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CN(Cc6ccccc6)CC(C4)O5)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C33H38N8O3/c1-38(2)32(43)28-14-24-16-35-33(37-30(24)41(28)25-10-6-7-11-25)36-29-13-12-23(15-34-29)31(42)40-20-26-18-39(19-27(21-40)44-26)17-22-8-4-3-5-9-22/h3-5,8-9,12-16,25-27H,6-7,10-11,17-21H2,1-2H3,(H,34,35,36,37)
• InChIKey: DAWYEQMUEUOGPC-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 108.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 2-[[5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 67355729) is 2-[[5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-[[5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[[5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CN(Cc6ccccc6)CC(C4)O5)cn3)nc2n1C1CCCC1.

What is the InChIKey of 2-[[5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is DAWYEQMUEUOGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O3/c1-38(2)32(43)28-14-24-16-35-33(37-30(24)41(28)25-10-6-7-11-25)36-29-13-12-23(15-34-29)31(42)40-20-26-18-39(19-27(21-40)44-26)17-22-8-4-3-5-9-22/h3-5,8-9,12-16,25-27H,6-7,10-11,17-21H2,1-2H3,(H,34,35,36,37).

What are the key properties of 2-[[5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

2-[[5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 594.72 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 67355729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).