(E)-N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)-2-methylbut-2-enamide

C31H35N7O2 — CID 155309360

About (E)-N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)-2-methylbut-2-enamide

(E)-N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)-2-methylbut-2-enamide (PubChem CID 155309360) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is (E)-N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)-2-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)-2-methylbut-2-enamide
• PubChem CID: 155309360
• Molecular Formula: C31H35N7O2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.29
• IUPAC Name: (E)-N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)-2-methylbut-2-enamide
• SMILES: C/C(=C\CN(C)C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)N4CCCC4)cc3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C31H35N7O2/c1-20(15-18-36(2)3)30(39)35-24-13-11-22(12-14-24)27-25(26-28(32)33-19-34-29(26)37(27)4)21-7-9-23(10-8-21)31(40)38-16-5-6-17-38/h7-15,19H,5-6,16-18H2,1-4H3,(H,35,39)(H2,32,33,34)/b20-15+
• InChIKey: MLDVSQHCSGQZMT-HMMYKYKNSA-N
• XLogP: 4.57
• TPSA: 109.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)-2-methylbut-2-enamide?

The IUPAC name of (E)-N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)-2-methylbut-2-enamide (CID 155309360) is (E)-N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)-2-methylbut-2-enamide.

What is the SMILES notation for (E)-N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)-2-methylbut-2-enamide?

The canonical SMILES for (E)-N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)-2-methylbut-2-enamide is C/C(=C\CN(C)C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)N4CCCC4)cc3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of (E)-N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)-2-methylbut-2-enamide?

The InChIKey is MLDVSQHCSGQZMT-HMMYKYKNSA-N. The full InChI is InChI=1S/C31H35N7O2/c1-20(15-18-36(2)3)30(39)35-24-13-11-22(12-14-24)27-25(26-28(32)33-19-34-29(26)37(27)4)21-7-9-23(10-8-21)31(40)38-16-5-6-17-38/h7-15,19H,5-6,16-18H2,1-4H3,(H,35,39)(H2,32,33,34)/b20-15+.

What are the key properties of (E)-N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)-2-methylbut-2-enamide?

(E)-N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)-2-methylbut-2-enamide has a molecular weight of 537.67 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-(dimethylamino)-2-methylbut-2-enamide is sourced from PubChem (CID 155309360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).