1-(5-pyridin-2-ylthiophen-2-yl)-2-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethanol

C21H23F3N6OS — CID 53373923

IUPAC1-(5-pyridin-2-ylthiophen-2-yl)-2-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethanol
SMILESOC(CNc1cc(N2CCN(CC(F)(F)F)CC2)ncn1)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C21H23F3N6OS/c22-21(23,24)13-29-7-9-30(10-8-29)20-11-19(27-14-28-20)26-12-16(31)18-5-4-17(32-18)15-3-1-2-6-25-15/h1-6,11,14,16,31H,7-10,12-13H2,(H,26,27,28)
InChIKeyXAQPVRPLURDMSA-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.43
Rot. Bonds7

About 1-(5-pyridin-2-ylthiophen-2-yl)-2-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethanol

1-(5-pyridin-2-ylthiophen-2-yl)-2-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethanol (PubChem CID 53373923) has the molecular formula C21H23F3N6OS and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-(5-pyridin-2-ylthiophen-2-yl)-2-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name1-(5-pyridin-2-ylthiophen-2-yl)-2-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethanol
PubChem CID53373923
Molecular FormulaC21H23F3N6OS
Molecular Weight464.52 g/mol
Exact Mass464.16
IUPAC Name1-(5-pyridin-2-ylthiophen-2-yl)-2-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethanol
SMILESOC(CNc1cc(N2CCN(CC(F)(F)F)CC2)ncn1)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C21H23F3N6OS/c22-21(23,24)13-29-7-9-30(10-8-29)20-11-19(27-14-28-20)26-12-16(31)18-5-4-17(32-18)15-3-1-2-6-25-15/h1-6,11,14,16,31H,7-10,12-13H2,(H,26,27,28)
InChIKeyXAQPVRPLURDMSA-UHFFFAOYSA-N
XLogP3.43
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(1R)-1-phenyl-2-[[4-[4-[[(3R)-pyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]amino]ethanol
CID 89596372
2,2-Difluoro-3-methyl-1-{5-[2-(2,2,6,6-tetramethyl-piperidin-4-ylamino)-pyrimidin-4-yl]-thiophen-2-yl}-butane-1,3-diol
CID 11282450
(1R)-2-[[6-(5-fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 44204721
5-Fluoro-2-[(5-pyridin-2-ylthiophen-2-yl)methoxy]pyrimidin-4-amine
CID 57818592
(1R)-1-phenyl-2-[[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol
CID 57918573
(1R)-1-phenyl-2-[[6-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol
CID 57918612
2-[[6-[3-Chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-(5-pyridin-2-ylthiophen-2-yl)ethanol
CID 57918613
2-[[5-Amino-2-[4-(trifluoromethyl)thiophen-2-yl]piperidin-4-yl]amino]-1-(5-pyrimidin-5-yl-2-pyridinyl)ethanol
CID 69559967
2-[[3-Amino-1-[4-(trifluoromethyl)thiophen-2-yl]piperidin-4-yl]amino]-1-(6-pyrimidin-5-yl-3-pyridinyl)ethanol
CID 69570093
1-Phenyl-2-[[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol
CID 70963328
2-[[6-(5-Fluoro-1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 70963344
1-Phenyl-2-[[6-[6-(trifluoromethyl)-1-benzothiophen-2-yl]pyrimidin-4-yl]amino]ethanol
CID 70963345

Frequently Asked Questions

What is the IUPAC name of 1-(5-pyridin-2-ylthiophen-2-yl)-2-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 1-(5-pyridin-2-ylthiophen-2-yl)-2-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethanol (CID 53373923) is 1-(5-pyridin-2-ylthiophen-2-yl)-2-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 1-(5-pyridin-2-ylthiophen-2-yl)-2-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 1-(5-pyridin-2-ylthiophen-2-yl)-2-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethanol is OC(CNc1cc(N2CCN(CC(F)(F)F)CC2)ncn1)c1ccc(-c2ccccn2)s1.
What is the InChIKey of 1-(5-pyridin-2-ylthiophen-2-yl)-2-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethanol?
The InChIKey is XAQPVRPLURDMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6OS/c22-21(23,24)13-29-7-9-30(10-8-29)20-11-19(27-14-28-20)26-12-16(31)18-5-4-17(32-18)15-3-1-2-6-25-15/h1-6,11,14,16,31H,7-10,12-13H2,(H,26,27,28).
What are the key properties of 1-(5-pyridin-2-ylthiophen-2-yl)-2-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethanol?
1-(5-pyridin-2-ylthiophen-2-yl)-2-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethanol has a molecular weight of 464.52 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-pyridin-2-ylthiophen-2-yl)-2-[[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 53373923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).