3-[6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine

C15H18F3N7S — CID 91778618

IUPAC3-[6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine
SMILESNC1CC(c2cc(N3CCN(c4nnc(C(F)(F)F)s4)CC3)ncn2)C1
InChIInChI=1S/C15H18F3N7S/c16-15(17,18)13-22-23-14(26-13)25-3-1-24(2-4-25)12-7-11(20-8-21-12)9-5-10(19)6-9/h7-10H,1-6,19H2
InChIKeyQRXCLLIERLYOCJ-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.88
Rot. Bonds3

About 3-[6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine

3-[6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine (PubChem CID 91778618) has the molecular formula C15H18F3N7S and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-[6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine
PubChem CID91778618
Molecular FormulaC15H18F3N7S
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Name3-[6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine
SMILESNC1CC(c2cc(N3CCN(c4nnc(C(F)(F)F)s4)CC3)ncn2)C1
InChIInChI=1S/C15H18F3N7S/c16-15(17,18)13-22-23-14(26-13)25-3-1-24(2-4-25)12-7-11(20-8-21-12)9-5-10(19)6-9/h7-10H,1-6,19H2
InChIKeyQRXCLLIERLYOCJ-UHFFFAOYSA-N
XLogP1.88
TPSA84.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine?
The IUPAC name of 3-[6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine (CID 91778618) is 3-[6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine is NC1CC(c2cc(N3CCN(c4nnc(C(F)(F)F)s4)CC3)ncn2)C1.
What is the InChIKey of 3-[6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine?
The InChIKey is QRXCLLIERLYOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N7S/c16-15(17,18)13-22-23-14(26-13)25-3-1-24(2-4-25)12-7-11(20-8-21-12)9-5-10(19)6-9/h7-10H,1-6,19H2.
What are the key properties of 3-[6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine?
3-[6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine has a molecular weight of 385.42 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine is sourced from PubChem (CID 91778618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).