(2,5-dichlorothiophen-3-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone

C15H14Cl2N6OS — CID 16617375

IUPAC(2,5-dichlorothiophen-3-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCn1ncc2c(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)ncnc21
InChIInChI=1S/C15H14Cl2N6OS/c1-21-13-10(7-20-21)14(19-8-18-13)22-2-4-23(5-3-22)15(24)9-6-11(16)25-12(9)17/h6-8H,2-5H2,1H3
InChIKeyIWPNRPIKSVEDCA-UHFFFAOYSA-N
MW397.29 g/mol
LogP2.69
Rot. Bonds2

About (2,5-dichlorothiophen-3-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone

(2,5-dichlorothiophen-3-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 16617375) has the molecular formula C15H14Cl2N6OS and a molecular weight of 397.29 g/mol. Its IUPAC name is (2,5-dichlorothiophen-3-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dichlorothiophen-3-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID16617375
Molecular FormulaC15H14Cl2N6OS
Molecular Weight397.29 g/mol
Exact Mass396.03
IUPAC Name(2,5-dichlorothiophen-3-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCn1ncc2c(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)ncnc21
InChIInChI=1S/C15H14Cl2N6OS/c1-21-13-10(7-20-21)14(19-8-18-13)22-2-4-23(5-3-22)15(24)9-6-11(16)25-12(9)17/h6-8H,2-5H2,1H3
InChIKeyIWPNRPIKSVEDCA-UHFFFAOYSA-N
XLogP2.69
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorothiophen-3-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (2,5-dichlorothiophen-3-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone (CID 16617375) is (2,5-dichlorothiophen-3-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,5-dichlorothiophen-3-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2,5-dichlorothiophen-3-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone is Cn1ncc2c(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)ncnc21.
What is the InChIKey of (2,5-dichlorothiophen-3-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is IWPNRPIKSVEDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N6OS/c1-21-13-10(7-20-21)14(19-8-18-13)22-2-4-23(5-3-22)15(24)9-6-11(16)25-12(9)17/h6-8H,2-5H2,1H3.
What are the key properties of (2,5-dichlorothiophen-3-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
(2,5-dichlorothiophen-3-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 397.29 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorothiophen-3-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 16617375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).