5-(3,4-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine

C27H31N5S — CID 166381272

IUPAC5-(3,4-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-c2csc3ncnc(NC(CN4CCN(C)CC4)c4ccccc4)c23)cc1C
InChIInChI=1S/C27H31N5S/c1-19-9-10-22(15-20(19)2)23-17-33-27-25(23)26(28-18-29-27)30-24(21-7-5-4-6-8-21)16-32-13-11-31(3)12-14-32/h4-10,15,17-18,24H,11-14,16H2,1-3H3,(H,28,29,30)
InChIKeyLTUCPMUGDCPPJO-UHFFFAOYSA-N
MW457.65 g/mol
LogP5.38
Rot. Bonds6

About 5-(3,4-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine

5-(3,4-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 166381272) has the molecular formula C27H31N5S and a molecular weight of 457.65 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID166381272
Molecular FormulaC27H31N5S
Molecular Weight457.65 g/mol
Exact Mass457.23
IUPAC Name5-(3,4-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-c2csc3ncnc(NC(CN4CCN(C)CC4)c4ccccc4)c23)cc1C
InChIInChI=1S/C27H31N5S/c1-19-9-10-22(15-20(19)2)23-17-33-27-25(23)26(28-18-29-27)30-24(21-7-5-4-6-8-21)16-32-13-11-31(3)12-14-32/h4-10,15,17-18,24H,11-14,16H2,1-3H3,(H,28,29,30)
InChIKeyLTUCPMUGDCPPJO-UHFFFAOYSA-N
XLogP5.38
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.65
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(3,4-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine (CID 166381272) is 5-(3,4-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(3,4-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine is Cc1ccc(-c2csc3ncnc(NC(CN4CCN(C)CC4)c4ccccc4)c23)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is LTUCPMUGDCPPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5S/c1-19-9-10-22(15-20(19)2)23-17-33-27-25(23)26(28-18-29-27)30-24(21-7-5-4-6-8-21)16-32-13-11-31(3)12-14-32/h4-10,15,17-18,24H,11-14,16H2,1-3H3,(H,28,29,30).
What are the key properties of 5-(3,4-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine?
5-(3,4-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 457.65 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166381272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).