5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine

C20H24F3N5O3S — CID 121428491

IUPAC5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)cc(C2(S(C)(=O)=O)CCC2)n1
InChIInChI=1S/C20H24F3N5O3S/c1-12-11-31-7-6-28(12)18-26-15(13-10-25-17(24)8-14(13)20(21,22)23)9-16(27-18)19(4-3-5-19)32(2,29)30/h8-10,12H,3-7,11H2,1-2H3,(H2,24,25)/t12-/m0/s1
InChIKeySPMSPJVMLINVOG-LBPRGKRZSA-N
MW471.51 g/mol
LogP2.79
Rot. Bonds4

About 5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine

5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 121428491) has the molecular formula C20H24F3N5O3S and a molecular weight of 471.51 g/mol. Its IUPAC name is 5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID121428491
Molecular FormulaC20H24F3N5O3S
Molecular Weight471.51 g/mol
Exact Mass471.16
IUPAC Name5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)cc(C2(S(C)(=O)=O)CCC2)n1
InChIInChI=1S/C20H24F3N5O3S/c1-12-11-31-7-6-28(12)18-26-15(13-10-25-17(24)8-14(13)20(21,22)23)9-16(27-18)19(4-3-5-19)32(2,29)30/h8-10,12H,3-7,11H2,1-2H3,(H2,24,25)/t12-/m0/s1
InChIKeySPMSPJVMLINVOG-LBPRGKRZSA-N
XLogP2.79
TPSA111.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 121428491) is 5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine is C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)cc(C2(S(C)(=O)=O)CCC2)n1.
What is the InChIKey of 5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is SPMSPJVMLINVOG-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H24F3N5O3S/c1-12-11-31-7-6-28(12)18-26-15(13-10-25-17(24)8-14(13)20(21,22)23)9-16(27-18)19(4-3-5-19)32(2,29)30/h8-10,12H,3-7,11H2,1-2H3,(H2,24,25)/t12-/m0/s1.
What are the key properties of 5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 471.51 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 121428491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).