N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide

C32H31F2N7O4 — CID 24823898

About N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide

N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (PubChem CID 24823898) has the molecular formula C32H31F2N7O4 and a molecular weight of 615.64 g/mol. Its IUPAC name is N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
• PubChem CID: 24823898
• Molecular Formula: C32H31F2N7O4
• Molecular Weight: 615.64 g/mol
• Exact Mass: 615.24
• IUPAC Name: N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
• SMILES: CCc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
• InChI: InChI=1S/C32H31F2N7O4/c1-3-20-4-6-23(37-29(42)21-5-11-27-28(16-21)45-32(33,34)44-27)17-26(20)30(43)38-24-18-35-31(36-19-24)39-22-7-9-25(10-8-22)41-14-12-40(2)13-15-41/h4-11,16-19H,3,12-15H2,1-2H3,(H,37,42)(H,38,43)(H,35,36,39)
• InChIKey: ORWVKNRINMANEF-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.64
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (CID 24823898) is N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is CCc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1.

What is the InChIKey of N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?

The InChIKey is ORWVKNRINMANEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N7O4/c1-3-20-4-6-23(37-29(42)21-5-11-27-28(16-21)45-32(33,34)44-27)17-26(20)30(43)38-24-18-35-31(36-19-24)39-22-7-9-25(10-8-22)41-14-12-40(2)13-15-41/h4-11,16-19H,3,12-15H2,1-2H3,(H,37,42)(H,38,43)(H,35,36,39).

What are the key properties of N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?

N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide has a molecular weight of 615.64 g/mol, XLogP of 5.36, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-ethyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 24823898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).