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

IUPAC4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-ol
SMILESC=S(C)(=O)N1CCC(O)(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CC1
InChIInChI=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)
InChIKeyXKKZIBONJLWFNG-UHFFFAOYSA-N
MW515.58 g/mol
LogP3.30
Rot. Bonds8

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 Name4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-ol
PubChem CID161473028
Molecular FormulaC23H29F4N5O2S
Molecular Weight515.58 g/mol
Exact Mass515.20
IUPAC Name4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-ol
SMILESC=S(C)(=O)N1CCC(O)(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CC1
InChIInChI=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)
InChIKeyXKKZIBONJLWFNG-UHFFFAOYSA-N
XLogP3.30
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).