N-[1-(azetidin-3-yl)-3-methylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C17H17F3N6O2S2 — CID 168888625

IUPACN-[1-(azetidin-3-yl)-3-methylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nn(C2CNC2)cc1Nc1ncc(C(F)(F)F)c(-c2cc(S(C)(=O)=O)cs2)n1
InChIInChI=1S/C17H17F3N6O2S2/c1-9-13(7-26(25-9)10-4-21-5-10)23-16-22-6-12(17(18,19)20)15(24-16)14-3-11(8-29-14)30(2,27)28/h3,6-8,10,21H,4-5H2,1-2H3,(H,22,23,24)
InChIKeySDLDEWXTBGWSIB-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.02
Rot. Bonds5

About N-[1-(azetidin-3-yl)-3-methylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[1-(azetidin-3-yl)-3-methylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 168888625) has the molecular formula C17H17F3N6O2S2 and a molecular weight of 458.49 g/mol. Its IUPAC name is N-[1-(azetidin-3-yl)-3-methylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(azetidin-3-yl)-3-methylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID168888625
Molecular FormulaC17H17F3N6O2S2
Molecular Weight458.49 g/mol
Exact Mass458.08
IUPAC NameN-[1-(azetidin-3-yl)-3-methylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nn(C2CNC2)cc1Nc1ncc(C(F)(F)F)c(-c2cc(S(C)(=O)=O)cs2)n1
InChIInChI=1S/C17H17F3N6O2S2/c1-9-13(7-26(25-9)10-4-21-5-10)23-16-22-6-12(17(18,19)20)15(24-16)14-3-11(8-29-14)30(2,27)28/h3,6-8,10,21H,4-5H2,1-2H3,(H,22,23,24)
InChIKeySDLDEWXTBGWSIB-UHFFFAOYSA-N
XLogP3.02
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-(azetidin-3-yl)-3-methylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[1-(azetidin-3-yl)-3-methylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 168888625) is N-[1-(azetidin-3-yl)-3-methylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[1-(azetidin-3-yl)-3-methylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[1-(azetidin-3-yl)-3-methylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nn(C2CNC2)cc1Nc1ncc(C(F)(F)F)c(-c2cc(S(C)(=O)=O)cs2)n1.
What is the InChIKey of N-[1-(azetidin-3-yl)-3-methylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is SDLDEWXTBGWSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O2S2/c1-9-13(7-26(25-9)10-4-21-5-10)23-16-22-6-12(17(18,19)20)15(24-16)14-3-11(8-29-14)30(2,27)28/h3,6-8,10,21H,4-5H2,1-2H3,(H,22,23,24).
What are the key properties of N-[1-(azetidin-3-yl)-3-methylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[1-(azetidin-3-yl)-3-methylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 458.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azetidin-3-yl)-3-methylpyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 168888625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).