4-chloro-6-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine

C16H17ClN6S — CID 3261158

IUPAC4-chloro-6-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine
SMILESNc1nc(Cl)cc(N2CCC(c3cc(-c4cccs4)n[nH]3)CC2)n1
InChIInChI=1S/C16H17ClN6S/c17-14-9-15(20-16(18)19-14)23-5-3-10(4-6-23)11-8-12(22-21-11)13-2-1-7-24-13/h1-2,7-10H,3-6H2,(H,21,22)(H2,18,19,20)
InChIKeyIJGKAQPXSZITNN-UHFFFAOYSA-N
MW360.87 g/mol
LogP3.55
Rot. Bonds3

About 4-chloro-6-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine

4-chloro-6-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine (PubChem CID 3261158) has the molecular formula C16H17ClN6S and a molecular weight of 360.87 g/mol. Its IUPAC name is 4-chloro-6-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine
PubChem CID3261158
Molecular FormulaC16H17ClN6S
Molecular Weight360.87 g/mol
Exact Mass360.09
IUPAC Name4-chloro-6-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine
SMILESNc1nc(Cl)cc(N2CCC(c3cc(-c4cccs4)n[nH]3)CC2)n1
InChIInChI=1S/C16H17ClN6S/c17-14-9-15(20-16(18)19-14)23-5-3-10(4-6-23)11-8-12(22-21-11)13-2-1-7-24-13/h1-2,7-10H,3-6H2,(H,21,22)(H2,18,19,20)
InChIKeyIJGKAQPXSZITNN-UHFFFAOYSA-N
XLogP3.55
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine (CID 3261158) is 4-chloro-6-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine is Nc1nc(Cl)cc(N2CCC(c3cc(-c4cccs4)n[nH]3)CC2)n1.
What is the InChIKey of 4-chloro-6-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine?
The InChIKey is IJGKAQPXSZITNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6S/c17-14-9-15(20-16(18)19-14)23-5-3-10(4-6-23)11-8-12(22-21-11)13-2-1-7-24-13/h1-2,7-10H,3-6H2,(H,21,22)(H2,18,19,20).
What are the key properties of 4-chloro-6-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine?
4-chloro-6-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine has a molecular weight of 360.87 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 3261158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).