4-N-[(6E)-6-bromo-13-cyano-8-methylidene-4-azabicyclo[9.4.0]pentadeca-1(11),4,6,12,14-pentaen-2-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

C30H26BrFN6O2 — CID 143273058

About 4-N-[(6E)-6-bromo-13-cyano-8-methylidene-4-azabicyclo[9.4.0]pentadeca-1(11),4,6,12,14-pentaen-2-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

4-N-[(6E)-6-bromo-13-cyano-8-methylidene-4-azabicyclo[9.4.0]pentadeca-1(11),4,6,12,14-pentaen-2-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 143273058) has the molecular formula C30H26BrFN6O2 and a molecular weight of 601.48 g/mol. Its IUPAC name is 4-N-[(6E)-6-bromo-13-cyano-8-methylidene-4-azabicyclo[9.4.0]pentadeca-1(11),4,6,12,14-pentaen-2-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[(6E)-6-bromo-13-cyano-8-methylidene-4-azabicyclo[9.4.0]pentadeca-1(11),4,6,12,14-pentaen-2-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 143273058
• Molecular Formula: C30H26BrFN6O2
• Molecular Weight: 601.48 g/mol
• Exact Mass: 600.13
• IUPAC Name: 4-N-[(6E)-6-bromo-13-cyano-8-methylidene-4-azabicyclo[9.4.0]pentadeca-1(11),4,6,12,14-pentaen-2-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
• SMILES: C=C1/C=C(Br)\C=N\CC(NC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)c2ccc(C#N)cc2CC1
• InChI: InChI=1S/C30H26BrFN6O2/c1-18-3-6-22-11-20(13-33)4-7-24(22)28(16-34-15-23(31)9-18)38-30(40)27-12-26(36-17-37-27)29(39)35-14-21-5-8-25(32)19(2)10-21/h4-5,7-12,15,17,28H,1,3,6,14,16H2,2H3,(H,35,39)(H,38,40)/b23-9+,34-15+
• InChIKey: HCIDGFYBZOGFSI-NQLVMWHFSA-N
• XLogP: 5.05
• TPSA: 120.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.48
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-N-[(6E)-6-bromo-13-cyano-8-methylidene-4-azabicyclo[9.4.0]pentadeca-1(11),4,6,12,14-pentaen-2-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 4-N-[(6E)-6-bromo-13-cyano-8-methylidene-4-azabicyclo[9.4.0]pentadeca-1(11),4,6,12,14-pentaen-2-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide (CID 143273058) is 4-N-[(6E)-6-bromo-13-cyano-8-methylidene-4-azabicyclo[9.4.0]pentadeca-1(11),4,6,12,14-pentaen-2-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 4-N-[(6E)-6-bromo-13-cyano-8-methylidene-4-azabicyclo[9.4.0]pentadeca-1(11),4,6,12,14-pentaen-2-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 4-N-[(6E)-6-bromo-13-cyano-8-methylidene-4-azabicyclo[9.4.0]pentadeca-1(11),4,6,12,14-pentaen-2-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide is C=C1/C=C(Br)\C=N\CC(NC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)c2ccc(C#N)cc2CC1.

What is the InChIKey of 4-N-[(6E)-6-bromo-13-cyano-8-methylidene-4-azabicyclo[9.4.0]pentadeca-1(11),4,6,12,14-pentaen-2-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?

The InChIKey is HCIDGFYBZOGFSI-NQLVMWHFSA-N. The full InChI is InChI=1S/C30H26BrFN6O2/c1-18-3-6-22-11-20(13-33)4-7-24(22)28(16-34-15-23(31)9-18)38-30(40)27-12-26(36-17-37-27)29(39)35-14-21-5-8-25(32)19(2)10-21/h4-5,7-12,15,17,28H,1,3,6,14,16H2,2H3,(H,35,39)(H,38,40)/b23-9+,34-15+.

What are the key properties of 4-N-[(6E)-6-bromo-13-cyano-8-methylidene-4-azabicyclo[9.4.0]pentadeca-1(11),4,6,12,14-pentaen-2-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?

4-N-[(6E)-6-bromo-13-cyano-8-methylidene-4-azabicyclo[9.4.0]pentadeca-1(11),4,6,12,14-pentaen-2-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 601.48 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(6E)-6-bromo-13-cyano-8-methylidene-4-azabicyclo[9.4.0]pentadeca-1(11),4,6,12,14-pentaen-2-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 143273058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).