(4-chlorophenyl)-[4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;hydrochloride

C22H24Cl2N4OS — CID 24792439

IUPAC(4-chlorophenyl)-[4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;hydrochloride
SMILESCc1sc2nc(C3CC3)nc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)c2c1C.Cl
InChIInChI=1S/C22H23ClN4OS.ClH/c1-13-14(2)29-21-18(13)20(24-19(25-21)15-3-4-15)26-9-11-27(12-10-26)22(28)16-5-7-17(23)8-6-16;/h5-8,15H,3-4,9-12H2,1-2H3;1H
InChIKeySXDCBUMAAQWKMY-UHFFFAOYSA-N
MW463.43 g/mol
LogP5.22
Rot. Bonds3

About (4-chlorophenyl)-[4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;hydrochloride

(4-chlorophenyl)-[4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 24792439) has the molecular formula C22H24Cl2N4OS and a molecular weight of 463.43 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;hydrochloride
PubChem CID24792439
Molecular FormulaC22H24Cl2N4OS
Molecular Weight463.43 g/mol
Exact Mass462.10
IUPAC Name(4-chlorophenyl)-[4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;hydrochloride
SMILESCc1sc2nc(C3CC3)nc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)c2c1C.Cl
InChIInChI=1S/C22H23ClN4OS.ClH/c1-13-14(2)29-21-18(13)20(24-19(25-21)15-3-4-15)26-9-11-27(12-10-26)22(28)16-5-7-17(23)8-6-16;/h5-8,15H,3-4,9-12H2,1-2H3;1H
InChIKeySXDCBUMAAQWKMY-UHFFFAOYSA-N
XLogP5.22
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (4-chlorophenyl)-[4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;hydrochloride (CID 24792439) is (4-chlorophenyl)-[4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4-chlorophenyl)-[4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (4-chlorophenyl)-[4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;hydrochloride is Cc1sc2nc(C3CC3)nc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)c2c1C.Cl.
What is the InChIKey of (4-chlorophenyl)-[4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is SXDCBUMAAQWKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4OS.ClH/c1-13-14(2)29-21-18(13)20(24-19(25-21)15-3-4-15)26-9-11-27(12-10-26)22(28)16-5-7-17(23)8-6-16;/h5-8,15H,3-4,9-12H2,1-2H3;1H.
What are the key properties of (4-chlorophenyl)-[4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;hydrochloride?
(4-chlorophenyl)-[4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 463.43 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 24792439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).