6-chloro-2-(4-methylpiperazin-1-yl)-N-(thiophen-3-ylmethyl)quinazolin-4-amine

C18H20ClN5S — CID 25179125

IUPAC6-chloro-2-(4-methylpiperazin-1-yl)-N-(thiophen-3-ylmethyl)quinazolin-4-amine
SMILESCN1CCN(c2nc(NCc3ccsc3)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C18H20ClN5S/c1-23-5-7-24(8-6-23)18-21-16-3-2-14(19)10-15(16)17(22-18)20-11-13-4-9-25-12-13/h2-4,9-10,12H,5-8,11H2,1H3,(H,20,21,22)
InChIKeyFBCSJKFTYVZTSO-UHFFFAOYSA-N
MW373.91 g/mol
LogP3.71
Rot. Bonds4

About 6-chloro-2-(4-methylpiperazin-1-yl)-N-(thiophen-3-ylmethyl)quinazolin-4-amine

6-chloro-2-(4-methylpiperazin-1-yl)-N-(thiophen-3-ylmethyl)quinazolin-4-amine (PubChem CID 25179125) has the molecular formula C18H20ClN5S and a molecular weight of 373.91 g/mol. Its IUPAC name is 6-chloro-2-(4-methylpiperazin-1-yl)-N-(thiophen-3-ylmethyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-chloro-2-(4-methylpiperazin-1-yl)-N-(thiophen-3-ylmethyl)quinazolin-4-amine
PubChem CID25179125
Molecular FormulaC18H20ClN5S
Molecular Weight373.91 g/mol
Exact Mass373.11
IUPAC Name6-chloro-2-(4-methylpiperazin-1-yl)-N-(thiophen-3-ylmethyl)quinazolin-4-amine
SMILESCN1CCN(c2nc(NCc3ccsc3)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C18H20ClN5S/c1-23-5-7-24(8-6-23)18-21-16-3-2-14(19)10-15(16)17(22-18)20-11-13-4-9-25-12-13/h2-4,9-10,12H,5-8,11H2,1H3,(H,20,21,22)
InChIKeyFBCSJKFTYVZTSO-UHFFFAOYSA-N
XLogP3.71
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-methylpiperazin-1-yl)-N-(thiophen-3-ylmethyl)quinazolin-4-amine?
The IUPAC name of 6-chloro-2-(4-methylpiperazin-1-yl)-N-(thiophen-3-ylmethyl)quinazolin-4-amine (CID 25179125) is 6-chloro-2-(4-methylpiperazin-1-yl)-N-(thiophen-3-ylmethyl)quinazolin-4-amine.
What is the SMILES notation for 6-chloro-2-(4-methylpiperazin-1-yl)-N-(thiophen-3-ylmethyl)quinazolin-4-amine?
The canonical SMILES for 6-chloro-2-(4-methylpiperazin-1-yl)-N-(thiophen-3-ylmethyl)quinazolin-4-amine is CN1CCN(c2nc(NCc3ccsc3)c3cc(Cl)ccc3n2)CC1.
What is the InChIKey of 6-chloro-2-(4-methylpiperazin-1-yl)-N-(thiophen-3-ylmethyl)quinazolin-4-amine?
The InChIKey is FBCSJKFTYVZTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5S/c1-23-5-7-24(8-6-23)18-21-16-3-2-14(19)10-15(16)17(22-18)20-11-13-4-9-25-12-13/h2-4,9-10,12H,5-8,11H2,1H3,(H,20,21,22).
What are the key properties of 6-chloro-2-(4-methylpiperazin-1-yl)-N-(thiophen-3-ylmethyl)quinazolin-4-amine?
6-chloro-2-(4-methylpiperazin-1-yl)-N-(thiophen-3-ylmethyl)quinazolin-4-amine has a molecular weight of 373.91 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-methylpiperazin-1-yl)-N-(thiophen-3-ylmethyl)quinazolin-4-amine is sourced from PubChem (CID 25179125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).