(5-chlorothiophen-2-yl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

C17H17ClN6OS — CID 122344798

IUPAC(5-chlorothiophen-2-yl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccn(-c2cc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)ncn2)n1
InChIInChI=1S/C17H17ClN6OS/c1-12-4-5-24(21-12)16-10-15(19-11-20-16)22-6-8-23(9-7-22)17(25)13-2-3-14(18)26-13/h2-5,10-11H,6-9H2,1H3
InChIKeyXHNBPSUXGOTLMB-UHFFFAOYSA-N
MW388.88 g/mol
LogP2.65
Rot. Bonds3

About (5-chlorothiophen-2-yl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

(5-chlorothiophen-2-yl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122344798) has the molecular formula C17H17ClN6OS and a molecular weight of 388.88 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID122344798
Molecular FormulaC17H17ClN6OS
Molecular Weight388.88 g/mol
Exact Mass388.09
IUPAC Name(5-chlorothiophen-2-yl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccn(-c2cc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)ncn2)n1
InChIInChI=1S/C17H17ClN6OS/c1-12-4-5-24(21-12)16-10-15(19-11-20-16)22-6-8-23(9-7-22)17(25)13-2-3-14(18)26-13/h2-5,10-11H,6-9H2,1H3
InChIKeyXHNBPSUXGOTLMB-UHFFFAOYSA-N
XLogP2.65
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122344798) is (5-chlorothiophen-2-yl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ccn(-c2cc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)ncn2)n1.
What is the InChIKey of (5-chlorothiophen-2-yl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is XHNBPSUXGOTLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6OS/c1-12-4-5-24(21-12)16-10-15(19-11-20-16)22-6-8-23(9-7-22)17(25)13-2-3-14(18)26-13/h2-5,10-11H,6-9H2,1H3.
What are the key properties of (5-chlorothiophen-2-yl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(5-chlorothiophen-2-yl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 388.88 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122344798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).