7-cycloheptyl-N,N-dimethyl-2-[[5-(7-oxo-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

C28H33N7O3 — CID 163909708

About 7-cycloheptyl-N,N-dimethyl-2-[[5-(7-oxo-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

7-cycloheptyl-N,N-dimethyl-2-[[5-(7-oxo-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 163909708) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 7-cycloheptyl-N,N-dimethyl-2-[[5-(7-oxo-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-cycloheptyl-N,N-dimethyl-2-[[5-(7-oxo-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 163909708
• Molecular Formula: C28H33N7O3
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.26
• IUPAC Name: 7-cycloheptyl-N,N-dimethyl-2-[[5-(7-oxo-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC4C5=O)cn3)nc2n1C1CCCCCC1
• InChI: InChI=1S/C28H33N7O3/c1-33(2)27(38)22-13-19-15-30-28(32-25(19)35(22)20-7-5-3-4-6-8-20)31-23-12-10-17(14-29-23)26(37)34-16-18-9-11-21(34)24(18)36/h10,12-15,18,20-21H,3-9,11,16H2,1-2H3,(H,29,30,31,32)
• InChIKey: QRATYDPKDFRRPX-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-cycloheptyl-N,N-dimethyl-2-[[5-(7-oxo-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 7-cycloheptyl-N,N-dimethyl-2-[[5-(7-oxo-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 163909708) is 7-cycloheptyl-N,N-dimethyl-2-[[5-(7-oxo-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-cycloheptyl-N,N-dimethyl-2-[[5-(7-oxo-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 7-cycloheptyl-N,N-dimethyl-2-[[5-(7-oxo-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC4C5=O)cn3)nc2n1C1CCCCCC1.

What is the InChIKey of 7-cycloheptyl-N,N-dimethyl-2-[[5-(7-oxo-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is QRATYDPKDFRRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-33(2)27(38)22-13-19-15-30-28(32-25(19)35(22)20-7-5-3-4-6-8-20)31-23-12-10-17(14-29-23)26(37)34-16-18-9-11-21(34)24(18)36/h10,12-15,18,20-21H,3-9,11,16H2,1-2H3,(H,29,30,31,32).

What are the key properties of 7-cycloheptyl-N,N-dimethyl-2-[[5-(7-oxo-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

7-cycloheptyl-N,N-dimethyl-2-[[5-(7-oxo-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 515.62 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cycloheptyl-N,N-dimethyl-2-[[5-(7-oxo-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 163909708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).