1-[(3R)-3-[4-amino-6-[2-(1-aminocyclohexyl)ethynyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

C30H31N7O — CID 150615182

About 1-[(3R)-3-[4-amino-6-[2-(1-aminocyclohexyl)ethynyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-6-[2-(1-aminocyclohexyl)ethynyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 150615182) has the molecular formula C30H31N7O and a molecular weight of 505.63 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-6-[2-(1-aminocyclohexyl)ethynyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-6-[2-(1-aminocyclohexyl)ethynyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 150615182
• Molecular Formula: C30H31N7O
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.26
• IUPAC Name: 1-[(3R)-3-[4-amino-6-[2-(1-aminocyclohexyl)ethynyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](n2c(C#CC3(N)CCCCC3)c(-c3cnc4ccccc4c3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C30H31N7O/c1-2-25(38)36-15-11-22(18-36)37-24(10-14-30(32)12-6-3-7-13-30)26(27-28(31)34-19-35-29(27)37)21-16-20-8-4-5-9-23(20)33-17-21/h2,4-5,8-9,16-17,19,22H,1,3,6-7,11-13,15,18,32H2,(H2,31,34,35)/t22-/m1/s1
• InChIKey: IUSSSPMVGJYDFI-JOCHJYFZSA-N
• XLogP: 4.20
• TPSA: 115.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-6-[2-(1-aminocyclohexyl)ethynyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[4-amino-6-[2-(1-aminocyclohexyl)ethynyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 150615182) is 1-[(3R)-3-[4-amino-6-[2-(1-aminocyclohexyl)ethynyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[4-amino-6-[2-(1-aminocyclohexyl)ethynyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[4-amino-6-[2-(1-aminocyclohexyl)ethynyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2c(C#CC3(N)CCCCC3)c(-c3cnc4ccccc4c3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3R)-3-[4-amino-6-[2-(1-aminocyclohexyl)ethynyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is IUSSSPMVGJYDFI-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H31N7O/c1-2-25(38)36-15-11-22(18-36)37-24(10-14-30(32)12-6-3-7-13-30)26(27-28(31)34-19-35-29(27)37)21-16-20-8-4-5-9-23(20)33-17-21/h2,4-5,8-9,16-17,19,22H,1,3,6-7,11-13,15,18,32H2,(H2,31,34,35)/t22-/m1/s1.

What are the key properties of 1-[(3R)-3-[4-amino-6-[2-(1-aminocyclohexyl)ethynyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[4-amino-6-[2-(1-aminocyclohexyl)ethynyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 505.63 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-6-[2-(1-aminocyclohexyl)ethynyl]-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 150615182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).