N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-N-methylcyclohexanecarboxamide

C32H39FN8OS — CID 86652807

About N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-N-methylcyclohexanecarboxamide

N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-N-methylcyclohexanecarboxamide (PubChem CID 86652807) has the molecular formula C32H39FN8OS and a molecular weight of 602.78 g/mol. Its IUPAC name is N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-N-methylcyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-N-methylcyclohexanecarboxamide
• PubChem CID: 86652807
• Molecular Formula: C32H39FN8OS
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.30
• IUPAC Name: N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-N-methylcyclohexanecarboxamide
• SMILES: CN(C)CCCNc1ccc(Nc2nccc(-c3sc(N)nc3-c3cccc(N(C)C(=O)C4CCCCC4)c3)n2)cc1F
• InChI: InChI=1S/C32H39FN8OS/c1-40(2)18-8-16-35-26-14-13-23(20-25(26)33)37-32-36-17-15-27(38-32)29-28(39-31(34)43-29)22-11-7-12-24(19-22)41(3)30(42)21-9-5-4-6-10-21/h7,11-15,17,19-21,35H,4-6,8-10,16,18H2,1-3H3,(H2,34,39)(H,36,37,38)
• InChIKey: YOLPKFBWGZUBOR-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 112.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-N-methylcyclohexanecarboxamide?

The IUPAC name of N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-N-methylcyclohexanecarboxamide (CID 86652807) is N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-N-methylcyclohexanecarboxamide.

What is the SMILES notation for N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-N-methylcyclohexanecarboxamide?

The canonical SMILES for N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-N-methylcyclohexanecarboxamide is CN(C)CCCNc1ccc(Nc2nccc(-c3sc(N)nc3-c3cccc(N(C)C(=O)C4CCCCC4)c3)n2)cc1F.

What is the InChIKey of N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-N-methylcyclohexanecarboxamide?

The InChIKey is YOLPKFBWGZUBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN8OS/c1-40(2)18-8-16-35-26-14-13-23(20-25(26)33)37-32-36-17-15-27(38-32)29-28(39-31(34)43-29)22-11-7-12-24(19-22)41(3)30(42)21-9-5-4-6-10-21/h7,11-15,17,19-21,35H,4-6,8-10,16,18H2,1-3H3,(H2,34,39)(H,36,37,38).

What are the key properties of N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-N-methylcyclohexanecarboxamide?

N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-N-methylcyclohexanecarboxamide has a molecular weight of 602.78 g/mol, XLogP of 6.64, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-N-methylcyclohexanecarboxamide is sourced from PubChem (CID 86652807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).