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

C32H28FN7O3 — CID 122513352

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

N-[5-[4-amino-7-(3-fluorocyclopentyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide (PubChem CID 122513352) has the molecular formula C32H28FN7O3 and a molecular weight of 577.62 g/mol. Its IUPAC name is N-[5-[4-amino-7-(3-fluorocyclopentyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[4-amino-7-(3-fluorocyclopentyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide
• PubChem CID: 122513352
• Molecular Formula: C32H28FN7O3
• Molecular Weight: 577.62 g/mol
• Exact Mass: 577.22
• IUPAC Name: N-[5-[4-amino-7-(3-fluorocyclopentyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide
• SMILES: Nc1ncnc2c1c(-c1ccc(NC(=O)c3cc4c(n(-c5ccccc5)c3=O)CCCC4=O)nc1)cn2C1CCC(F)C1
• InChI: InChI=1S/C32H28FN7O3/c33-19-10-11-21(13-19)39-16-24(28-29(34)36-17-37-30(28)39)18-9-12-27(35-15-18)38-31(42)23-14-22-25(7-4-8-26(22)41)40(32(23)43)20-5-2-1-3-6-20/h1-3,5-6,9,12,14-17,19,21H,4,7-8,10-11,13H2,(H2,34,36,37)(H,35,38,42)
• InChIKey: HNGJEMIIUKOFBC-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 137.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.62
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[5-[4-amino-7-(3-fluorocyclopentyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide (CID 122513352) is N-[5-[4-amino-7-(3-fluorocyclopentyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide.

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

The canonical SMILES for N-[5-[4-amino-7-(3-fluorocyclopentyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide is Nc1ncnc2c1c(-c1ccc(NC(=O)c3cc4c(n(-c5ccccc5)c3=O)CCCC4=O)nc1)cn2C1CCC(F)C1.

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

The InChIKey is HNGJEMIIUKOFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN7O3/c33-19-10-11-21(13-19)39-16-24(28-29(34)36-17-37-30(28)39)18-9-12-27(35-15-18)38-31(42)23-14-22-25(7-4-8-26(22)41)40(32(23)43)20-5-2-1-3-6-20/h1-3,5-6,9,12,14-17,19,21H,4,7-8,10-11,13H2,(H2,34,36,37)(H,35,38,42).

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

N-[5-[4-amino-7-(3-fluorocyclopentyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide has a molecular weight of 577.62 g/mol, XLogP of 5.06, 5 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-(3-fluorocyclopentyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide is sourced from PubChem (CID 122513352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).