4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-ol

C23H29F4N5O2S — CID 161473028

About 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-ol

4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-ol (PubChem CID 161473028) has the molecular formula C23H29F4N5O2S and a molecular weight of 515.58 g/mol. Its IUPAC name is 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-ol.

Molecular Properties

• Compound Name: 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-ol
• PubChem CID: 161473028
• Molecular Formula: C23H29F4N5O2S
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.20
• IUPAC Name: 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-ol
• SMILES: C=S(C)(=O)N1CCC(O)(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CC1
• InChI: InChI=1S/C23H29F4N5O2S/c1-35(2,34)31-11-9-22(33,10-12-31)14-28-20-19(24)21(30-15-29-20)32(18-7-8-18)13-16-3-5-17(6-4-16)23(25,26)27/h3-6,15,18,33H,1,7-14H2,2H3,(H,28,29,30)
• InChIKey: XKKZIBONJLWFNG-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-ol?

The IUPAC name of 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-ol (CID 161473028) is 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-ol.

What is the SMILES notation for 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-ol?

The canonical SMILES for 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-ol is C=S(C)(=O)N1CCC(O)(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CC1.

What is the InChIKey of 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-ol?

The InChIKey is XKKZIBONJLWFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F4N5O2S/c1-35(2,34)31-11-9-22(33,10-12-31)14-28-20-19(24)21(30-15-29-20)32(18-7-8-18)13-16-3-5-17(6-4-16)23(25,26)27/h3-6,15,18,33H,1,7-14H2,2H3,(H,28,29,30).

What are the key properties of 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-ol?

4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-ol has a molecular weight of 515.58 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-ol is sourced from PubChem (CID 161473028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).