N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide

C31H31FN6OS — CID 44511898

About N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide

N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide (PubChem CID 44511898) has the molecular formula C31H31FN6OS and a molecular weight of 554.70 g/mol. Its IUPAC name is N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
• PubChem CID: 44511898
• Molecular Formula: C31H31FN6OS
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.23
• IUPAC Name: N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
• SMILES: CN1CCN(c2ccc(Nc3nccc(-c4ccc(F)c(NC(=O)c5cc6c(s5)C5CCC6C5)c4)n3)cc2)CC1
• InChI: InChI=1S/C31H31FN6OS/c1-37-12-14-38(15-13-37)23-7-5-22(6-8-23)34-31-33-11-10-26(36-31)20-4-9-25(32)27(17-20)35-30(39)28-18-24-19-2-3-21(16-19)29(24)40-28/h4-11,17-19,21H,2-3,12-16H2,1H3,(H,35,39)(H,33,34,36)
• InChIKey: WLQIDOJUILFCEY-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?

The IUPAC name of N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide (CID 44511898) is N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide.

What is the SMILES notation for N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?

The canonical SMILES for N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide is CN1CCN(c2ccc(Nc3nccc(-c4ccc(F)c(NC(=O)c5cc6c(s5)C5CCC6C5)c4)n3)cc2)CC1.

What is the InChIKey of N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?

The InChIKey is WLQIDOJUILFCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6OS/c1-37-12-14-38(15-13-37)23-7-5-22(6-8-23)34-31-33-11-10-26(36-31)20-4-9-25(32)27(17-20)35-30(39)28-18-24-19-2-3-21(16-19)29(24)40-28/h4-11,17-19,21H,2-3,12-16H2,1H3,(H,35,39)(H,33,34,36).

What are the key properties of N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?

N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide has a molecular weight of 554.70 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide is sourced from PubChem (CID 44511898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).