(3-cyclohexyl-1-methylpyrazol-4-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone

C21H26N6OS — CID 139003793

IUPAC(3-cyclohexyl-1-methylpyrazol-4-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCn1cc(C(=O)N2CCN(c3ncnc4ccsc34)CC2)c(C2CCCCC2)n1
InChIInChI=1S/C21H26N6OS/c1-25-13-16(18(24-25)15-5-3-2-4-6-15)21(28)27-10-8-26(9-11-27)20-19-17(7-12-29-19)22-14-23-20/h7,12-15H,2-6,8-11H2,1H3
InChIKeyDEVXSQGZSCQUNV-UHFFFAOYSA-N
MW410.55 g/mol
LogP3.43
Rot. Bonds3

About (3-cyclohexyl-1-methylpyrazol-4-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone

(3-cyclohexyl-1-methylpyrazol-4-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 139003793) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is (3-cyclohexyl-1-methylpyrazol-4-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-cyclohexyl-1-methylpyrazol-4-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID139003793
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name(3-cyclohexyl-1-methylpyrazol-4-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESCn1cc(C(=O)N2CCN(c3ncnc4ccsc34)CC2)c(C2CCCCC2)n1
InChIInChI=1S/C21H26N6OS/c1-25-13-16(18(24-25)15-5-3-2-4-6-15)21(28)27-10-8-26(9-11-27)20-19-17(7-12-29-19)22-14-23-20/h7,12-15H,2-6,8-11H2,1H3
InChIKeyDEVXSQGZSCQUNV-UHFFFAOYSA-N
XLogP3.43
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-cyclohexyl-1-methylpyrazol-4-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of (3-cyclohexyl-1-methylpyrazol-4-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone (CID 139003793) is (3-cyclohexyl-1-methylpyrazol-4-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-cyclohexyl-1-methylpyrazol-4-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for (3-cyclohexyl-1-methylpyrazol-4-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone is Cn1cc(C(=O)N2CCN(c3ncnc4ccsc34)CC2)c(C2CCCCC2)n1.
What is the InChIKey of (3-cyclohexyl-1-methylpyrazol-4-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is DEVXSQGZSCQUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-25-13-16(18(24-25)15-5-3-2-4-6-15)21(28)27-10-8-26(9-11-27)20-19-17(7-12-29-19)22-14-23-20/h7,12-15H,2-6,8-11H2,1H3.
What are the key properties of (3-cyclohexyl-1-methylpyrazol-4-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
(3-cyclohexyl-1-methylpyrazol-4-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 410.55 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclohexyl-1-methylpyrazol-4-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 139003793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).