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

C31H37FN8OS — CID 88956691

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

N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide (PubChem CID 88956691) has the molecular formula C31H37FN8OS and a molecular weight of 588.76 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]cyclohexanecarboxamide.

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]cyclohexanecarboxamide
• PubChem CID: 88956691
• Molecular Formula: C31H37FN8OS
• Molecular Weight: 588.76 g/mol
• Exact Mass: 588.28
• IUPAC Name: N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide
• SMILES: CN(C)CCCNc1ccc(Nc2nccc(-c3sc(N)nc3-c3cccc(NC(=O)C4CCCCC4)c3)n2)cc1F
• InChI: InChI=1S/C31H37FN8OS/c1-40(2)17-7-15-34-25-13-12-23(19-24(25)32)37-31-35-16-14-26(38-31)28-27(39-30(33)42-28)21-10-6-11-22(18-21)36-29(41)20-8-4-3-5-9-20/h6,10-14,16,18-20,34H,3-5,7-9,15,17H2,1-2H3,(H2,33,39)(H,36,41)(H,35,37,38)
• InChIKey: UPZOATWVTDGRQD-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 121.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.76
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	4
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]cyclohexanecarboxamide?

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]cyclohexanecarboxamide (CID 88956691) is N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide.

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]cyclohexanecarboxamide?

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]cyclohexanecarboxamide is CN(C)CCCNc1ccc(Nc2nccc(-c3sc(N)nc3-c3cccc(NC(=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]cyclohexanecarboxamide?

The InChIKey is UPZOATWVTDGRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN8OS/c1-40(2)17-7-15-34-25-13-12-23(19-24(25)32)37-31-35-16-14-26(38-31)28-27(39-30(33)42-28)21-10-6-11-22(18-21)36-29(41)20-8-4-3-5-9-20/h6,10-14,16,18-20,34H,3-5,7-9,15,17H2,1-2H3,(H2,33,39)(H,36,41)(H,35,37,38).

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]cyclohexanecarboxamide?

N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide has a molecular weight of 588.76 g/mol, XLogP of 6.61, 11 rotatable bonds, 4 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]cyclohexanecarboxamide is sourced from PubChem (CID 88956691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).