1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-6-oxopyrimidine-5-carboxamide

C36H33F2N9O2 — CID 44622080

About 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-6-oxopyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 44622080) has the molecular formula C36H33F2N9O2 and a molecular weight of 661.72 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-6-oxopyrimidine-5-carboxamide
• PubChem CID: 44622080
• Molecular Formula: C36H33F2N9O2
• Molecular Weight: 661.72 g/mol
• Exact Mass: 661.27
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-6-oxopyrimidine-5-carboxamide
• SMILES: CN1CCN(c2ccc(Nc3ncc4c(-c5cccc(CNC(=O)c6cncn(Cc7ccc(F)c(F)c7)c6=O)c5)c[nH]c4n3)cc2)CC1
• InChI: InChI=1S/C36H33F2N9O2/c1-45-11-13-46(14-12-45)27-8-6-26(7-9-27)43-36-42-20-29-28(19-40-33(29)44-36)25-4-2-3-23(15-25)17-41-34(48)30-18-39-22-47(35(30)49)21-24-5-10-31(37)32(38)16-24/h2-10,15-16,18-20,22H,11-14,17,21H2,1H3,(H,41,48)(H2,40,42,43,44)
• InChIKey: XVYAATRRIXUZLA-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 124.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.72
LogP ≤ 5	4.93
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 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-6-oxopyrimidine-5-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-6-oxopyrimidine-5-carboxamide (CID 44622080) is 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-6-oxopyrimidine-5-carboxamide.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-6-oxopyrimidine-5-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-6-oxopyrimidine-5-carboxamide is CN1CCN(c2ccc(Nc3ncc4c(-c5cccc(CNC(=O)c6cncn(Cc7ccc(F)c(F)c7)c6=O)c5)c[nH]c4n3)cc2)CC1.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-6-oxopyrimidine-5-carboxamide?

The InChIKey is XVYAATRRIXUZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F2N9O2/c1-45-11-13-46(14-12-45)27-8-6-26(7-9-27)43-36-42-20-29-28(19-40-33(29)44-36)25-4-2-3-23(15-25)17-41-34(48)30-18-39-22-47(35(30)49)21-24-5-10-31(37)32(38)16-24/h2-10,15-16,18-20,22H,11-14,17,21H2,1H3,(H,41,48)(H2,40,42,43,44).

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-6-oxopyrimidine-5-carboxamide?

1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 661.72 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-N-[[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 44622080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).