4-N-cyclopentyl-2-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C19H26F3N7O2S — CID 170444300

IUPAC4-N-cyclopentyl-2-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(NC4CCCC4)n3)CC2)c1
InChIInChI=1S/C19H26F3N7O2S/c1-28-11-16(24-12-28)32(30,31)29-8-6-14(7-9-29)26-18-23-10-15(19(20,21)22)17(27-18)25-13-4-2-3-5-13/h10-14H,2-9H2,1H3,(H2,23,25,26,27)
InChIKeyDDEOXUKPWZGHEH-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.85
Rot. Bonds6

About 4-N-cyclopentyl-2-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-cyclopentyl-2-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 170444300) has the molecular formula C19H26F3N7O2S and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-N-cyclopentyl-2-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopentyl-2-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID170444300
Molecular FormulaC19H26F3N7O2S
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Name4-N-cyclopentyl-2-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(NC4CCCC4)n3)CC2)c1
InChIInChI=1S/C19H26F3N7O2S/c1-28-11-16(24-12-28)32(30,31)29-8-6-14(7-9-29)26-18-23-10-15(19(20,21)22)17(27-18)25-13-4-2-3-5-13/h10-14H,2-9H2,1H3,(H2,23,25,26,27)
InChIKeyDDEOXUKPWZGHEH-UHFFFAOYSA-N
XLogP2.85
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopentyl-2-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclopentyl-2-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 170444300) is 4-N-cyclopentyl-2-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopentyl-2-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclopentyl-2-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(NC4CCCC4)n3)CC2)c1.
What is the InChIKey of 4-N-cyclopentyl-2-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is DDEOXUKPWZGHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N7O2S/c1-28-11-16(24-12-28)32(30,31)29-8-6-14(7-9-29)26-18-23-10-15(19(20,21)22)17(27-18)25-13-4-2-3-5-13/h10-14H,2-9H2,1H3,(H2,23,25,26,27).
What are the key properties of 4-N-cyclopentyl-2-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-cyclopentyl-2-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 473.53 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopentyl-2-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 170444300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).