6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine

C19H22ClN5S — CID 25179127

IUPAC6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine
SMILESCc1ccsc1CNc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc12
InChIInChI=1S/C19H22ClN5S/c1-13-5-10-26-17(13)12-21-18-15-11-14(20)3-4-16(15)22-19(23-18)25-8-6-24(2)7-9-25/h3-5,10-11H,6-9,12H2,1-2H3,(H,21,22,23)
InChIKeyGVDFMNXNKGLEMZ-UHFFFAOYSA-N
MW387.94 g/mol
LogP4.02
Rot. Bonds4

About 6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine

6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine (PubChem CID 25179127) has the molecular formula C19H22ClN5S and a molecular weight of 387.94 g/mol. Its IUPAC name is 6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine
PubChem CID25179127
Molecular FormulaC19H22ClN5S
Molecular Weight387.94 g/mol
Exact Mass387.13
IUPAC Name6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine
SMILESCc1ccsc1CNc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc12
InChIInChI=1S/C19H22ClN5S/c1-13-5-10-26-17(13)12-21-18-15-11-14(20)3-4-16(15)22-19(23-18)25-8-6-24(2)7-9-25/h3-5,10-11H,6-9,12H2,1-2H3,(H,21,22,23)
InChIKeyGVDFMNXNKGLEMZ-UHFFFAOYSA-N
XLogP4.02
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.94
LogP ≤ 54.02
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-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine?
The IUPAC name of 6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine (CID 25179127) is 6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine.
What is the SMILES notation for 6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine?
The canonical SMILES for 6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine is Cc1ccsc1CNc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine?
The InChIKey is GVDFMNXNKGLEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5S/c1-13-5-10-26-17(13)12-21-18-15-11-14(20)3-4-16(15)22-19(23-18)25-8-6-24(2)7-9-25/h3-5,10-11H,6-9,12H2,1-2H3,(H,21,22,23).
What are the key properties of 6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine?
6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine has a molecular weight of 387.94 g/mol, XLogP of 4.02, 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-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine is sourced from PubChem (CID 25179127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).