N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine

C30H45F3N6O2S — CID 58201131

About N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine

N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 58201131) has the molecular formula C30H45F3N6O2S and a molecular weight of 610.79 g/mol. Its IUPAC name is N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 58201131
• Molecular Formula: C30H45F3N6O2S
• Molecular Weight: 610.79 g/mol
• Exact Mass: 610.33
• IUPAC Name: N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: C=S(C)(=O)N(C)[C@@H]1CCC[C@H]1Cc1nc(Nc2cc(C)c(N3CCN(C(C)(C)C)CC3)cc2OC)ncc1C(F)(F)F
• InChI: InChI=1S/C30H45F3N6O2S/c1-20-16-24(27(41-6)18-26(20)38-12-14-39(15-13-38)29(2,3)4)36-28-34-19-22(30(31,32)33)23(35-28)17-21-10-9-11-25(21)37(5)42(7,8)40/h16,18-19,21,25H,7,9-15,17H2,1-6,8H3,(H,34,35,36)/t21-,25+,42?/m0/s1
• InChIKey: IRDMMYPFXBQXSM-HQDABHECSA-N
• XLogP: 5.38
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.79
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 58201131) is N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine is C=S(C)(=O)N(C)[C@@H]1CCC[C@H]1Cc1nc(Nc2cc(C)c(N3CCN(C(C)(C)C)CC3)cc2OC)ncc1C(F)(F)F.

What is the InChIKey of N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is IRDMMYPFXBQXSM-HQDABHECSA-N. The full InChI is InChI=1S/C30H45F3N6O2S/c1-20-16-24(27(41-6)18-26(20)38-12-14-39(15-13-38)29(2,3)4)36-28-34-19-22(30(31,32)33)23(35-28)17-21-10-9-11-25(21)37(5)42(7,8)40/h16,18-19,21,25H,7,9-15,17H2,1-6,8H3,(H,34,35,36)/t21-,25+,42?/m0/s1.

What are the key properties of N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine?

N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 610.79 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylphenyl]-4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 58201131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).