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

C22H26F3N5OS — CID 143946632

IUPAC1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol
SMILESCc1nc(NCC(F)(F)F)nc(NC2CCC(C(C)O)C2)c1-c1nc2c(s1)C=CC=CC2
InChIInChI=1S/C22H26F3N5OS/c1-12-18(20-29-16-6-4-3-5-7-17(16)32-20)19(28-15-9-8-14(10-15)13(2)31)30-21(27-12)26-11-22(23,24)25/h3-5,7,13-15,31H,6,8-11H2,1-2H3,(H2,26,27,28,30)
InChIKeyJTUKMGRKWAMRTM-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.97
Rot. Bonds6

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

1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol (PubChem CID 143946632) has the molecular formula C22H26F3N5OS and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol.

Molecular Properties

Compound Name1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol
PubChem CID143946632
Molecular FormulaC22H26F3N5OS
Molecular Weight465.55 g/mol
Exact Mass465.18
IUPAC Name1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol
SMILESCc1nc(NCC(F)(F)F)nc(NC2CCC(C(C)O)C2)c1-c1nc2c(s1)C=CC=CC2
InChIInChI=1S/C22H26F3N5OS/c1-12-18(20-29-16-6-4-3-5-7-17(16)32-20)19(28-15-9-8-14(10-15)13(2)31)30-21(27-12)26-11-22(23,24)25/h3-5,7,13-15,31H,6,8-11H2,1-2H3,(H2,26,27,28,30)
InChIKeyJTUKMGRKWAMRTM-UHFFFAOYSA-N
XLogP4.97
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol?
The IUPAC name of 1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol (CID 143946632) is 1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol.
What is the SMILES notation for 1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol?
The canonical SMILES for 1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol is Cc1nc(NCC(F)(F)F)nc(NC2CCC(C(C)O)C2)c1-c1nc2c(s1)C=CC=CC2.
What is the InChIKey of 1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol?
The InChIKey is JTUKMGRKWAMRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5OS/c1-12-18(20-29-16-6-4-3-5-7-17(16)32-20)19(28-15-9-8-14(10-15)13(2)31)30-21(27-12)26-11-22(23,24)25/h3-5,7,13-15,31H,6,8-11H2,1-2H3,(H2,26,27,28,30).
What are the key properties of 1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol?
1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol has a molecular weight of 465.55 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol is sourced from PubChem (CID 143946632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).