4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine

C27H30N4S — CID 110497871

IUPAC4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine
SMILESCc1cccc(N2CCN(c3ncnc4scc(-c5ccc(C(C)C)cc5)c34)CC2)c1C
InChIInChI=1S/C27H30N4S/c1-18(2)21-8-10-22(11-9-21)23-16-32-27-25(23)26(28-17-29-27)31-14-12-30(13-15-31)24-7-5-6-19(3)20(24)4/h5-11,16-18H,12-15H2,1-4H3
InChIKeyQYLNMZXLULSUBR-UHFFFAOYSA-N
MW442.63 g/mol
LogP6.43
Rot. Bonds4

About 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine

4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine (PubChem CID 110497871) has the molecular formula C27H30N4S and a molecular weight of 442.63 g/mol. Its IUPAC name is 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine
PubChem CID110497871
Molecular FormulaC27H30N4S
Molecular Weight442.63 g/mol
Exact Mass442.22
IUPAC Name4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine
SMILESCc1cccc(N2CCN(c3ncnc4scc(-c5ccc(C(C)C)cc5)c34)CC2)c1C
InChIInChI=1S/C27H30N4S/c1-18(2)21-8-10-22(11-9-21)23-16-32-27-25(23)26(28-17-29-27)31-14-12-30(13-15-31)24-7-5-6-19(3)20(24)4/h5-11,16-18H,12-15H2,1-4H3
InChIKeyQYLNMZXLULSUBR-UHFFFAOYSA-N
XLogP6.43
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine with MolForge

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Related Compounds

5-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 1186225
4-(4-methylpiperazin-1-yl)-5-(3,4,5-trimethylphenyl)thieno[2,3-d]pyrimidine
CID 985285
4-[4-(6-methylpyridin-1-ium-2-yl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
CID 6988753
4-(2-ethylpiperidin-1-yl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine
CID 110497873
4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine
CID 758218
N-(2-methylphenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011105
5-(4-chlorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 1325173
5-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 16553323
4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine
CID 2241129
4-(4-methylpiperidin-1-yl)-5-phenylthieno[2,3-d]pyrimidine
CID 675438
4-(4-benzylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine
CID 16553301
5-phenyl-4-piperazin-4-ium-1-ylthieno[2,3-d]pyrimidine
CID 6922306

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine (CID 110497871) is 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine is Cc1cccc(N2CCN(c3ncnc4scc(-c5ccc(C(C)C)cc5)c34)CC2)c1C.
What is the InChIKey of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine?
The InChIKey is QYLNMZXLULSUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4S/c1-18(2)21-8-10-22(11-9-21)23-16-32-27-25(23)26(28-17-29-27)31-14-12-30(13-15-31)24-7-5-6-19(3)20(24)4/h5-11,16-18H,12-15H2,1-4H3.
What are the key properties of 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine?
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine has a molecular weight of 442.63 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 110497871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).