6-methyl-5-(4-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine

C25H27N5S — CID 21011969

IUPAC6-methyl-5-(4-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-c2c(C)sc3ncnc(Nc4ccc(N5CCN(C)CC5)cc4)c23)cc1
InChIInChI=1S/C25H27N5S/c1-17-4-6-19(7-5-17)22-18(2)31-25-23(22)24(26-16-27-25)28-20-8-10-21(11-9-20)30-14-12-29(3)13-15-30/h4-11,16H,12-15H2,1-3H3,(H,26,27,28)
InChIKeyYROCDWDRGUQLAH-UHFFFAOYSA-N
MW429.59 g/mol
LogP5.47
Rot. Bonds4

About 6-methyl-5-(4-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine

6-methyl-5-(4-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 21011969) has the molecular formula C25H27N5S and a molecular weight of 429.59 g/mol. Its IUPAC name is 6-methyl-5-(4-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-5-(4-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID21011969
Molecular FormulaC25H27N5S
Molecular Weight429.59 g/mol
Exact Mass429.20
IUPAC Name6-methyl-5-(4-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-c2c(C)sc3ncnc(Nc4ccc(N5CCN(C)CC5)cc4)c23)cc1
InChIInChI=1S/C25H27N5S/c1-17-4-6-19(7-5-17)22-18(2)31-25-23(22)24(26-16-27-25)28-20-8-10-21(11-9-20)30-14-12-29(3)13-15-30/h4-11,16H,12-15H2,1-3H3,(H,26,27,28)
InChIKeyYROCDWDRGUQLAH-UHFFFAOYSA-N
XLogP5.47
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-methyl-N-(4-morpholin-4-ylphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 1193255
5-(3,4-dimethylphenyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21012118
5-(4-bromophenyl)-6-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 21011976
4-N,4-N-dimethyl-1-N-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 21012140
[4-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate
CID 21012084
5-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 21011948
N-(4-tert-butylphenyl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21011069
4-N-[5-(4-ethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 28852465
4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 21012308
5-(4-chlorophenyl)-N-(3,5-dichlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009851
N-(2,5-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21009656
4-N-[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 28850735

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(4-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-methyl-5-(4-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine (CID 21011969) is 6-methyl-5-(4-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-methyl-5-(4-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-methyl-5-(4-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine is Cc1ccc(-c2c(C)sc3ncnc(Nc4ccc(N5CCN(C)CC5)cc4)c23)cc1.
What is the InChIKey of 6-methyl-5-(4-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is YROCDWDRGUQLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5S/c1-17-4-6-19(7-5-17)22-18(2)31-25-23(22)24(26-16-27-25)28-20-8-10-21(11-9-20)30-14-12-29(3)13-15-30/h4-11,16H,12-15H2,1-3H3,(H,26,27,28).
What are the key properties of 6-methyl-5-(4-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine?
6-methyl-5-(4-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 429.59 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(4-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21011969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).