5-chloro-6-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine

C13H14ClF3N6 — CID 100651053

IUPAC5-chloro-6-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESNc1ncnc(N2CCC[C@H](n3ccc(C(F)(F)F)n3)C2)c1Cl
InChIInChI=1S/C13H14ClF3N6/c14-10-11(18)19-7-20-12(10)22-4-1-2-8(6-22)23-5-3-9(21-23)13(15,16)17/h3,5,7-8H,1-2,4,6H2,(H2,18,19,20)/t8-/m0/s1
InChIKeyMZDXINJCRDLCEH-QMMMGPOBSA-N
MW346.74 g/mol
LogP2.77
Rot. Bonds2

About 5-chloro-6-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine

5-chloro-6-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 100651053) has the molecular formula C13H14ClF3N6 and a molecular weight of 346.74 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-6-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine
PubChem CID100651053
Molecular FormulaC13H14ClF3N6
Molecular Weight346.74 g/mol
Exact Mass346.09
IUPAC Name5-chloro-6-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESNc1ncnc(N2CCC[C@H](n3ccc(C(F)(F)F)n3)C2)c1Cl
InChIInChI=1S/C13H14ClF3N6/c14-10-11(18)19-7-20-12(10)22-4-1-2-8(6-22)23-5-3-9(21-23)13(15,16)17/h3,5,7-8H,1-2,4,6H2,(H2,18,19,20)/t8-/m0/s1
InChIKeyMZDXINJCRDLCEH-QMMMGPOBSA-N
XLogP2.77
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-6-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine (CID 100651053) is 5-chloro-6-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-6-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-6-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine is Nc1ncnc(N2CCC[C@H](n3ccc(C(F)(F)F)n3)C2)c1Cl.
What is the InChIKey of 5-chloro-6-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is MZDXINJCRDLCEH-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14ClF3N6/c14-10-11(18)19-7-20-12(10)22-4-1-2-8(6-22)23-5-3-9(21-23)13(15,16)17/h3,5,7-8H,1-2,4,6H2,(H2,18,19,20)/t8-/m0/s1.
What are the key properties of 5-chloro-6-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine?
5-chloro-6-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 346.74 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 100651053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).