N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-2,5-dioxo-1-phenylspiro[6,8-dihydroquinoline-7,1'-cyclobutane]-3-carboxamide

C31H27N7O3 — CID 122512848

About N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-2,5-dioxo-1-phenylspiro[6,8-dihydroquinoline-7,1'-cyclobutane]-3-carboxamide

N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-2,5-dioxo-1-phenylspiro[6,8-dihydroquinoline-7,1'-cyclobutane]-3-carboxamide (PubChem CID 122512848) has the molecular formula C31H27N7O3 and a molecular weight of 545.60 g/mol. Its IUPAC name is N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-2,5-dioxo-1-phenylspiro[6,8-dihydroquinoline-7,1'-cyclobutane]-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-2,5-dioxo-1-phenylspiro[6,8-dihydroquinoline-7,1'-cyclobutane]-3-carboxamide
• PubChem CID: 122512848
• Molecular Formula: C31H27N7O3
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.22
• IUPAC Name: N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-2,5-dioxo-1-phenylspiro[6,8-dihydroquinoline-7,1'-cyclobutane]-3-carboxamide
• SMILES: Cn1cc(-c2ccc(NC(=O)c3cc4c(n(-c5ccccc5)c3=O)CC3(CCC3)CC4=O)nc2)c2c(N)ncnc21
• InChI: InChI=1S/C31H27N7O3/c1-37-16-22(26-27(32)34-17-35-28(26)37)18-8-9-25(33-15-18)36-29(40)21-12-20-23(13-31(10-5-11-31)14-24(20)39)38(30(21)41)19-6-3-2-4-7-19/h2-4,6-9,12,15-17H,5,10-11,13-14H2,1H3,(H2,32,34,35)(H,33,36,40)
• InChIKey: XLEKHUOTYABJIO-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 137.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	4.31
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]-2,5-dioxo-1-phenylspiro[6,8-dihydroquinoline-7,1'-cyclobutane]-3-carboxamide?

The IUPAC name of N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-2,5-dioxo-1-phenylspiro[6,8-dihydroquinoline-7,1'-cyclobutane]-3-carboxamide (CID 122512848) is N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-2,5-dioxo-1-phenylspiro[6,8-dihydroquinoline-7,1'-cyclobutane]-3-carboxamide.

What is the SMILES notation for N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-2,5-dioxo-1-phenylspiro[6,8-dihydroquinoline-7,1'-cyclobutane]-3-carboxamide?

The canonical SMILES for N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-2,5-dioxo-1-phenylspiro[6,8-dihydroquinoline-7,1'-cyclobutane]-3-carboxamide is Cn1cc(-c2ccc(NC(=O)c3cc4c(n(-c5ccccc5)c3=O)CC3(CCC3)CC4=O)nc2)c2c(N)ncnc21.

What is the InChIKey of N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-2,5-dioxo-1-phenylspiro[6,8-dihydroquinoline-7,1'-cyclobutane]-3-carboxamide?

The InChIKey is XLEKHUOTYABJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7O3/c1-37-16-22(26-27(32)34-17-35-28(26)37)18-8-9-25(33-15-18)36-29(40)21-12-20-23(13-31(10-5-11-31)14-24(20)39)38(30(21)41)19-6-3-2-4-7-19/h2-4,6-9,12,15-17H,5,10-11,13-14H2,1H3,(H2,32,34,35)(H,33,36,40).

What are the key properties of N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-2,5-dioxo-1-phenylspiro[6,8-dihydroquinoline-7,1'-cyclobutane]-3-carboxamide?

N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-2,5-dioxo-1-phenylspiro[6,8-dihydroquinoline-7,1'-cyclobutane]-3-carboxamide has a molecular weight of 545.60 g/mol, XLogP of 4.31, 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]-2,5-dioxo-1-phenylspiro[6,8-dihydroquinoline-7,1'-cyclobutane]-3-carboxamide is sourced from PubChem (CID 122512848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).