4-(6-amino-3-pyridinyl)-1,4-diazabicyclo[3.2.2]nonan-3-one;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-(3-oxo-1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

C52H65ClN16O4 — CID 158130718

About 4-(6-amino-3-pyridinyl)-1,4-diazabicyclo[3.2.2]nonan-3-one;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-(3-oxo-1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

4-(6-amino-3-pyridinyl)-1,4-diazabicyclo[3.2.2]nonan-3-one;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-(3-oxo-1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 158130718) has the molecular formula C52H65ClN16O4 and a molecular weight of 1013.65 g/mol. Its IUPAC name is 4-(6-amino-3-pyridinyl)-1,4-diazabicyclo[3.2.2]nonan-3-one;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-(3-oxo-1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-(6-amino-3-pyridinyl)-1,4-diazabicyclo[3.2.2]nonan-3-one;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-(3-oxo-1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 158130718
• Molecular Formula: C52H65ClN16O4
• Molecular Weight: 1013.65 g/mol
• Exact Mass: 1012.51
• IUPAC Name: 4-(6-amino-3-pyridinyl)-1,4-diazabicyclo[3.2.2]nonan-3-one;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-(3-oxo-1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CN(C)C(=O)c1cc2cnc(Cl)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C(=O)CN5CCC4CC5)cn3)nc2n1C1CCCC1.Nc1ccc(N2C(=O)CN3CCC2CC3)cn1
• InChI: InChI=1S/C26H32N8O2.C14H17ClN4O.C12H16N4O/c1-31(2)25(36)21-13-17-14-28-26(30-24(17)34(21)18-5-3-4-6-18)29-22-8-7-20(15-27-22)33-19-9-11-32(12-10-19)16-23(33)35;1-18(2)13(20)11-7-9-8-16-14(15)17-12(9)19(11)10-5-3-4-6-10;13-11-2-1-10(7-14-11)16-9-3-5-15(6-4-9)8-12(16)17/h7-8,13-15,18-19H,3-6,9-12,16H2,1-2H3,(H,27,28,29,30);7-8,10H,3-6H2,1-2H3;1-2,7,9H,3-6,8H2,(H2,13,14)
• InChIKey: FSSYCKCGCUPETC-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 212.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.65
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-3-pyridinyl)-1,4-diazabicyclo[3.2.2]nonan-3-one;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-(3-oxo-1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-(6-amino-3-pyridinyl)-1,4-diazabicyclo[3.2.2]nonan-3-one;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-(3-oxo-1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 158130718) is 4-(6-amino-3-pyridinyl)-1,4-diazabicyclo[3.2.2]nonan-3-one;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-(3-oxo-1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-(6-amino-3-pyridinyl)-1,4-diazabicyclo[3.2.2]nonan-3-one;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-(3-oxo-1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-(6-amino-3-pyridinyl)-1,4-diazabicyclo[3.2.2]nonan-3-one;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-(3-oxo-1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Cl)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C(=O)CN5CCC4CC5)cn3)nc2n1C1CCCC1.Nc1ccc(N2C(=O)CN3CCC2CC3)cn1.

What is the InChIKey of 4-(6-amino-3-pyridinyl)-1,4-diazabicyclo[3.2.2]nonan-3-one;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-(3-oxo-1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is FSSYCKCGCUPETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O2.C14H17ClN4O.C12H16N4O/c1-31(2)25(36)21-13-17-14-28-26(30-24(17)34(21)18-5-3-4-6-18)29-22-8-7-20(15-27-22)33-19-9-11-32(12-10-19)16-23(33)35;1-18(2)13(20)11-7-9-8-16-14(15)17-12(9)19(11)10-5-3-4-6-10;13-11-2-1-10(7-14-11)16-9-3-5-15(6-4-9)8-12(16)17/h7-8,13-15,18-19H,3-6,9-12,16H2,1-2H3,(H,27,28,29,30);7-8,10H,3-6H2,1-2H3;1-2,7,9H,3-6,8H2,(H2,13,14).

What are the key properties of 4-(6-amino-3-pyridinyl)-1,4-diazabicyclo[3.2.2]nonan-3-one;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-(3-oxo-1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

4-(6-amino-3-pyridinyl)-1,4-diazabicyclo[3.2.2]nonan-3-one;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-(3-oxo-1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 1013.65 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-amino-3-pyridinyl)-1,4-diazabicyclo[3.2.2]nonan-3-one;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;7-cyclopentyl-N,N-dimethyl-2-[[5-(3-oxo-1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 158130718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).