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

C30H26ClF2N7O4 — CID 24823740

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

N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (PubChem CID 24823740) has the molecular formula C30H26ClF2N7O4 and a molecular weight of 622.03 g/mol. Its IUPAC name is N-[4-chloro-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-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
• PubChem CID: 24823740
• Molecular Formula: C30H26ClF2N7O4
• Molecular Weight: 622.03 g/mol
• Exact Mass: 621.17
• IUPAC Name: N-[4-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
• SMILES: CN1CCN(c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5ccc6c(c5)OC(F)(F)O6)ccc4Cl)cn3)cc2)CC1
• InChI: InChI=1S/C30H26ClF2N7O4/c1-39-10-12-40(13-11-39)22-6-3-19(4-7-22)38-29-34-16-21(17-35-29)37-28(42)23-15-20(5-8-24(23)31)36-27(41)18-2-9-25-26(14-18)44-30(32,33)43-25/h2-9,14-17H,10-13H2,1H3,(H,36,41)(H,37,42)(H,34,35,38)
• InChIKey: WNUWKJKIAMXFRA-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.03
LogP ≤ 5	5.45
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-chloro-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-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (CID 24823740) is N-[4-chloro-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-chloro-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-chloro-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is CN1CCN(c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O)c5ccc6c(c5)OC(F)(F)O6)ccc4Cl)cn3)cc2)CC1.

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

The InChIKey is WNUWKJKIAMXFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF2N7O4/c1-39-10-12-40(13-11-39)22-6-3-19(4-7-22)38-29-34-16-21(17-35-29)37-28(42)23-15-20(5-8-24(23)31)36-27(41)18-2-9-25-26(14-18)44-30(32,33)43-25/h2-9,14-17H,10-13H2,1H3,(H,36,41)(H,37,42)(H,34,35,38).

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

N-[4-chloro-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 622.03 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-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 24823740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).