N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-1-(2,2-dimethylpropyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide

C27H29N7O3 — CID 122513328

About N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-1-(2,2-dimethylpropyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide

N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-1-(2,2-dimethylpropyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide (PubChem CID 122513328) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-1-(2,2-dimethylpropyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-1-(2,2-dimethylpropyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide
• PubChem CID: 122513328
• Molecular Formula: C27H29N7O3
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.23
• IUPAC Name: N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-1-(2,2-dimethylpropyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide
• SMILES: Cn1cc(-c2ccc(NC(=O)c3cc4c(n(CC(C)(C)C)c3=O)CCCC4=O)nc2)c2c(N)ncnc21
• InChI: InChI=1S/C27H29N7O3/c1-27(2,3)13-34-19-6-5-7-20(35)16(19)10-17(26(34)37)25(36)32-21-9-8-15(11-29-21)18-12-33(4)24-22(18)23(28)30-14-31-24/h8-12,14H,5-7,13H2,1-4H3,(H2,28,30,31)(H,29,32,36)
• InChIKey: RIRJZONPERQSCD-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 137.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-1-(2,2-dimethylpropyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide?

The IUPAC name of N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-1-(2,2-dimethylpropyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide (CID 122513328) is N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-1-(2,2-dimethylpropyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide.

What is the SMILES notation for N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-1-(2,2-dimethylpropyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide?

The canonical SMILES for N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-1-(2,2-dimethylpropyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide is Cn1cc(-c2ccc(NC(=O)c3cc4c(n(CC(C)(C)C)c3=O)CCCC4=O)nc2)c2c(N)ncnc21.

What is the InChIKey of N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-1-(2,2-dimethylpropyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide?

The InChIKey is RIRJZONPERQSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-27(2,3)13-34-19-6-5-7-20(35)16(19)10-17(26(34)37)25(36)32-21-9-8-15(11-29-21)18-12-33(4)24-22(18)23(28)30-14-31-24/h8-12,14H,5-7,13H2,1-4H3,(H2,28,30,31)(H,29,32,36).

What are the key properties of N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-1-(2,2-dimethylpropyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide?

N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-1-(2,2-dimethylpropyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide has a molecular weight of 499.58 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-1-(2,2-dimethylpropyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide is sourced from PubChem (CID 122513328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).