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

C15H16BrN5S — CID 24826081

IUPAC7-bromo-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCN1CCN(c2nc(N)nc3c2sc2cc(Br)ccc23)CC1
InChIInChI=1S/C15H16BrN5S/c1-20-4-6-21(7-5-20)14-13-12(18-15(17)19-14)10-3-2-9(16)8-11(10)22-13/h2-3,8H,4-7H2,1H3,(H2,17,18,19)
InChIKeyNKCONADKOQDWAP-UHFFFAOYSA-N
MW378.30 g/mol
LogP2.94
Rot. Bonds1

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

7-bromo-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine (PubChem CID 24826081) has the molecular formula C15H16BrN5S and a molecular weight of 378.30 g/mol. Its IUPAC name is 7-bromo-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-bromo-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
PubChem CID24826081
Molecular FormulaC15H16BrN5S
Molecular Weight378.30 g/mol
Exact Mass377.03
IUPAC Name7-bromo-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCN1CCN(c2nc(N)nc3c2sc2cc(Br)ccc23)CC1
InChIInChI=1S/C15H16BrN5S/c1-20-4-6-21(7-5-20)14-13-12(18-15(17)19-14)10-3-2-9(16)8-11(10)22-13/h2-3,8H,4-7H2,1H3,(H2,17,18,19)
InChIKeyNKCONADKOQDWAP-UHFFFAOYSA-N
XLogP2.94
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 7-bromo-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine (CID 24826081) is 7-bromo-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 7-bromo-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 7-bromo-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine is CN1CCN(c2nc(N)nc3c2sc2cc(Br)ccc23)CC1.
What is the InChIKey of 7-bromo-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The InChIKey is NKCONADKOQDWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5S/c1-20-4-6-21(7-5-20)14-13-12(18-15(17)19-14)10-3-2-9(16)8-11(10)22-13/h2-3,8H,4-7H2,1H3,(H2,17,18,19).
What are the key properties of 7-bromo-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
7-bromo-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine has a molecular weight of 378.30 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 24826081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).