(E)-4-[cyclopropyl(methyl)amino]-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide

C31H35N7O2 — CID 146189805

About (E)-4-[cyclopropyl(methyl)amino]-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide

(E)-4-[cyclopropyl(methyl)amino]-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide (PubChem CID 146189805) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is (E)-4-[cyclopropyl(methyl)amino]-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[cyclopropyl(methyl)amino]-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide
• PubChem CID: 146189805
• Molecular Formula: C31H35N7O2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.29
• IUPAC Name: (E)-4-[cyclopropyl(methyl)amino]-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide
• SMILES: CN1CCN(c2ccc(-c3cc4c(Oc5cccc(NC(=O)/C=C/CN(C)C6CC6)c5)ncnc4[nH]3)cc2)CC1
• InChI: InChI=1S/C31H35N7O2/c1-36-15-17-38(18-16-36)25-10-8-22(9-11-25)28-20-27-30(35-28)32-21-33-31(27)40-26-6-3-5-23(19-26)34-29(39)7-4-14-37(2)24-12-13-24/h3-11,19-21,24H,12-18H2,1-2H3,(H,34,39)(H,32,33,35)/b7-4+
• InChIKey: VESMNSNSBTYZDA-QPJJXVBHSA-N
• XLogP: 4.76
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[cyclopropyl(methyl)amino]-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide?

The IUPAC name of (E)-4-[cyclopropyl(methyl)amino]-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide (CID 146189805) is (E)-4-[cyclopropyl(methyl)amino]-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide.

What is the SMILES notation for (E)-4-[cyclopropyl(methyl)amino]-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide?

The canonical SMILES for (E)-4-[cyclopropyl(methyl)amino]-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide is CN1CCN(c2ccc(-c3cc4c(Oc5cccc(NC(=O)/C=C/CN(C)C6CC6)c5)ncnc4[nH]3)cc2)CC1.

What is the InChIKey of (E)-4-[cyclopropyl(methyl)amino]-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide?

The InChIKey is VESMNSNSBTYZDA-QPJJXVBHSA-N. The full InChI is InChI=1S/C31H35N7O2/c1-36-15-17-38(18-16-36)25-10-8-22(9-11-25)28-20-27-30(35-28)32-21-33-31(27)40-26-6-3-5-23(19-26)34-29(39)7-4-14-37(2)24-12-13-24/h3-11,19-21,24H,12-18H2,1-2H3,(H,34,39)(H,32,33,35)/b7-4+.

What are the key properties of (E)-4-[cyclopropyl(methyl)amino]-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide?

(E)-4-[cyclopropyl(methyl)amino]-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide has a molecular weight of 537.67 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[cyclopropyl(methyl)amino]-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]but-2-enamide is sourced from PubChem (CID 146189805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).