4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine

C16H16F3N5S — CID 24826080

IUPAC4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCN1CCN(c2nc(N)nc3c2sc2cc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C16H16F3N5S/c1-23-4-6-24(7-5-23)14-13-12(21-15(20)22-14)10-3-2-9(16(17,18)19)8-11(10)25-13/h2-3,8H,4-7H2,1H3,(H2,20,21,22)
InChIKeyMGCTUPKJKSUAHV-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.20
Rot. Bonds1

About 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine

4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine (PubChem CID 24826080) has the molecular formula C16H16F3N5S and a molecular weight of 367.40 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
PubChem CID24826080
Molecular FormulaC16H16F3N5S
Molecular Weight367.40 g/mol
Exact Mass367.11
IUPAC Name4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCN1CCN(c2nc(N)nc3c2sc2cc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C16H16F3N5S/c1-23-4-6-24(7-5-23)14-13-12(21-15(20)22-14)10-3-2-9(16(17,18)19)8-11(10)25-13/h2-3,8H,4-7H2,1H3,(H2,20,21,22)
InChIKeyMGCTUPKJKSUAHV-UHFFFAOYSA-N
XLogP3.20
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine (CID 24826080) is 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine is CN1CCN(c2nc(N)nc3c2sc2cc(C(F)(F)F)ccc23)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The InChIKey is MGCTUPKJKSUAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5S/c1-23-4-6-24(7-5-23)14-13-12(21-15(20)22-14)10-3-2-9(16(17,18)19)8-11(10)25-13/h2-3,8H,4-7H2,1H3,(H2,20,21,22).
What are the key properties of 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine has a molecular weight of 367.40 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 24826080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).