2-[4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-5-fluoropyrimidin-2-yl]piperazin-1-yl]ethanol

C17H25FN6OS — CID 150910653

IUPAC2-[4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-5-fluoropyrimidin-2-yl]piperazin-1-yl]ethanol
SMILESCC(C)(C)c1csc(Nc2nc(N3CCN(CCO)CC3)ncc2F)n1
InChIInChI=1S/C17H25FN6OS/c1-17(2,3)13-11-26-16(20-13)22-14-12(18)10-19-15(21-14)24-6-4-23(5-7-24)8-9-25/h10-11,25H,4-9H2,1-3H3,(H,19,20,21,22)
InChIKeyLBXNITGRQXLRLQ-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.23
Rot. Bonds5

About 2-[4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-5-fluoropyrimidin-2-yl]piperazin-1-yl]ethanol

2-[4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-5-fluoropyrimidin-2-yl]piperazin-1-yl]ethanol (PubChem CID 150910653) has the molecular formula C17H25FN6OS and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-5-fluoropyrimidin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-5-fluoropyrimidin-2-yl]piperazin-1-yl]ethanol
PubChem CID150910653
Molecular FormulaC17H25FN6OS
Molecular Weight380.49 g/mol
Exact Mass380.18
IUPAC Name2-[4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-5-fluoropyrimidin-2-yl]piperazin-1-yl]ethanol
SMILESCC(C)(C)c1csc(Nc2nc(N3CCN(CCO)CC3)ncc2F)n1
InChIInChI=1S/C17H25FN6OS/c1-17(2,3)13-11-26-16(20-13)22-14-12(18)10-19-15(21-14)24-6-4-23(5-7-24)8-9-25/h10-11,25H,4-9H2,1-3H3,(H,19,20,21,22)
InChIKeyLBXNITGRQXLRLQ-UHFFFAOYSA-N
XLogP2.23
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-5-fluoropyrimidin-2-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-5-fluoropyrimidin-2-yl]piperazin-1-yl]ethanol (CID 150910653) is 2-[4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-5-fluoropyrimidin-2-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-5-fluoropyrimidin-2-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-5-fluoropyrimidin-2-yl]piperazin-1-yl]ethanol is CC(C)(C)c1csc(Nc2nc(N3CCN(CCO)CC3)ncc2F)n1.
What is the InChIKey of 2-[4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-5-fluoropyrimidin-2-yl]piperazin-1-yl]ethanol?
The InChIKey is LBXNITGRQXLRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN6OS/c1-17(2,3)13-11-26-16(20-13)22-14-12(18)10-19-15(21-14)24-6-4-23(5-7-24)8-9-25/h10-11,25H,4-9H2,1-3H3,(H,19,20,21,22).
What are the key properties of 2-[4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-5-fluoropyrimidin-2-yl]piperazin-1-yl]ethanol?
2-[4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-5-fluoropyrimidin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 380.49 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-5-fluoropyrimidin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 150910653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).