[3-[[5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol

C20H22F3N5OS — CID 143946438

IUPAC[3-[[5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESOCC1CCC(Nc2nc(NCC(F)(F)F)ncc2-c2nc3c(s2)C=CCC=C3)C1
InChIInChI=1S/C20H22F3N5OS/c21-20(22,23)11-25-19-24-9-14(17(28-19)26-13-7-6-12(8-13)10-29)18-27-15-4-2-1-3-5-16(15)30-18/h2-5,9,12-13,29H,1,6-8,10-11H2,(H2,24,25,26,28)
InChIKeyZXUGWNUFTDVSDN-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.58
Rot. Bonds6

About [3-[[5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol

[3-[[5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 143946438) has the molecular formula C20H22F3N5OS and a molecular weight of 437.49 g/mol. Its IUPAC name is [3-[[5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[3-[[5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID143946438
Molecular FormulaC20H22F3N5OS
Molecular Weight437.49 g/mol
Exact Mass437.15
IUPAC Name[3-[[5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESOCC1CCC(Nc2nc(NCC(F)(F)F)ncc2-c2nc3c(s2)C=CCC=C3)C1
InChIInChI=1S/C20H22F3N5OS/c21-20(22,23)11-25-19-24-9-14(17(28-19)26-13-7-6-12(8-13)10-29)18-27-15-4-2-1-3-5-16(15)30-18/h2-5,9,12-13,29H,1,6-8,10-11H2,(H2,24,25,26,28)
InChIKeyZXUGWNUFTDVSDN-UHFFFAOYSA-N
XLogP4.58
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [3-[[5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 143946438) is [3-[[5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [3-[[5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [3-[[5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol is OCC1CCC(Nc2nc(NCC(F)(F)F)ncc2-c2nc3c(s2)C=CCC=C3)C1.
What is the InChIKey of [3-[[5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is ZXUGWNUFTDVSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5OS/c21-20(22,23)11-25-19-24-9-14(17(28-19)26-13-7-6-12(8-13)10-29)18-27-15-4-2-1-3-5-16(15)30-18/h2-5,9,12-13,29H,1,6-8,10-11H2,(H2,24,25,26,28).
What are the key properties of [3-[[5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?
[3-[[5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 437.49 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(6H-cyclohepta[d][1,3]thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 143946438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).