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

C16H19N5OS — CID 57394550

IUPAC7-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCOc1ccc2c(c1)sc1c(N3CCN(C)CC3)nc(N)nc12
InChIInChI=1S/C16H19N5OS/c1-20-5-7-21(8-6-20)15-14-13(18-16(17)19-15)11-4-3-10(22-2)9-12(11)23-14/h3-4,9H,5-8H2,1-2H3,(H2,17,18,19)
InChIKeyLNOHQKPOCBJPMP-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.19
Rot. Bonds2

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

7-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine (PubChem CID 57394550) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 7-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
PubChem CID57394550
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name7-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCOc1ccc2c(c1)sc1c(N3CCN(C)CC3)nc(N)nc12
InChIInChI=1S/C16H19N5OS/c1-20-5-7-21(8-6-20)15-14-13(18-16(17)19-15)11-4-3-10(22-2)9-12(11)23-14/h3-4,9H,5-8H2,1-2H3,(H2,17,18,19)
InChIKeyLNOHQKPOCBJPMP-UHFFFAOYSA-N
XLogP2.19
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 7-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine (CID 57394550) is 7-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 7-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 7-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine is COc1ccc2c(c1)sc1c(N3CCN(C)CC3)nc(N)nc12.
What is the InChIKey of 7-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The InChIKey is LNOHQKPOCBJPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-20-5-7-21(8-6-20)15-14-13(18-16(17)19-15)11-4-3-10(22-2)9-12(11)23-14/h3-4,9H,5-8H2,1-2H3,(H2,17,18,19).
What are the key properties of 7-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
7-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine has a molecular weight of 329.43 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 57394550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).