(Z)-3-cyclopropyl-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;6,7-dimethyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C31H32N6O2 — CID 144566245

About (Z)-3-cyclopropyl-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;6,7-dimethyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

(Z)-3-cyclopropyl-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;6,7-dimethyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 144566245) has the molecular formula C31H32N6O2 and a molecular weight of 520.64 g/mol. Its IUPAC name is (Z)-3-cyclopropyl-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;6,7-dimethyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: (Z)-3-cyclopropyl-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;6,7-dimethyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 144566245
• Molecular Formula: C31H32N6O2
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.26
• IUPAC Name: (Z)-3-cyclopropyl-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;6,7-dimethyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C.N#C/C(=C/C1CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H18N4O.C11H14N2O/c1-13-17(18-19(21)22-12-23-20(18)24(13)2)14-8-10-16(11-9-14)25-15-6-4-3-5-7-15;12-8-10(7-9-3-4-9)11(14)13-5-1-2-6-13/h3-12H,1-2H3,(H2,21,22,23);7,9H,1-6H2/b;10-7-
• InChIKey: XOHDGLIZZTVPSP-QYCSVTBISA-N
• XLogP: 5.79
• TPSA: 110.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-cyclopropyl-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;6,7-dimethyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of (Z)-3-cyclopropyl-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;6,7-dimethyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 144566245) is (Z)-3-cyclopropyl-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;6,7-dimethyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for (Z)-3-cyclopropyl-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;6,7-dimethyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for (Z)-3-cyclopropyl-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;6,7-dimethyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1C.N#C/C(=C/C1CC1)C(=O)N1CCCC1.

What is the InChIKey of (Z)-3-cyclopropyl-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;6,7-dimethyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is XOHDGLIZZTVPSP-QYCSVTBISA-N. The full InChI is InChI=1S/C20H18N4O.C11H14N2O/c1-13-17(18-19(21)22-12-23-20(18)24(13)2)14-8-10-16(11-9-14)25-15-6-4-3-5-7-15;12-8-10(7-9-3-4-9)11(14)13-5-1-2-6-13/h3-12H,1-2H3,(H2,21,22,23);7,9H,1-6H2/b;10-7-.

What are the key properties of (Z)-3-cyclopropyl-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;6,7-dimethyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?

(Z)-3-cyclopropyl-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;6,7-dimethyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 520.64 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-cyclopropyl-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;6,7-dimethyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 144566245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).