(7S)-7-methyl-7-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine

C21H15F3N6OS — CID 118974617

IUPAC(7S)-7-methyl-7-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine
SMILESC[C@@]1(c2cc(-c3cccc(-c4nnco4)c3)cs2)Cc2nc(C(F)(F)F)ncc2C(N)=N1
InChIInChI=1S/C21H15F3N6OS/c1-20(7-15-14(17(25)29-20)8-26-19(28-15)21(22,23)24)16-6-13(9-32-16)11-3-2-4-12(5-11)18-30-27-10-31-18/h2-6,8-10H,7H2,1H3,(H2,25,29)/t20-/m0/s1
InChIKeyYNYMGCDPSKCFLX-FQEVSTJZSA-N
MW456.45 g/mol
LogP4.45
Rot. Bonds3

About (7S)-7-methyl-7-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine

(7S)-7-methyl-7-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine (PubChem CID 118974617) has the molecular formula C21H15F3N6OS and a molecular weight of 456.45 g/mol. Its IUPAC name is (7S)-7-methyl-7-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name(7S)-7-methyl-7-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine
PubChem CID118974617
Molecular FormulaC21H15F3N6OS
Molecular Weight456.45 g/mol
Exact Mass456.10
IUPAC Name(7S)-7-methyl-7-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine
SMILESC[C@@]1(c2cc(-c3cccc(-c4nnco4)c3)cs2)Cc2nc(C(F)(F)F)ncc2C(N)=N1
InChIInChI=1S/C21H15F3N6OS/c1-20(7-15-14(17(25)29-20)8-26-19(28-15)21(22,23)24)16-6-13(9-32-16)11-3-2-4-12(5-11)18-30-27-10-31-18/h2-6,8-10H,7H2,1H3,(H2,25,29)/t20-/m0/s1
InChIKeyYNYMGCDPSKCFLX-FQEVSTJZSA-N
XLogP4.45
TPSA103.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7S)-7-methyl-7-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine with MolForge

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Related Compounds

US9499502, 27bp-a
CID 89095120
US9499502, 27bp-b
CID 90137902
US9868738, Example 28
CID 118974302
US9868738, Example 17
CID 118974584
US9868738, Example 20
CID 118974585
US9868738, Example 34
CID 118974292
US9868738, Example 26
CID 118974562
US9868738, Example 15
CID 118974576
2,6-difluoro-N-[5-[3-methyl-5-(1,3,4-oxadiazol-2-yl)thiophen-2-yl]-2-pyridinyl]benzamide
CID 24876237
2-fluoro-6-methyl-N-[5-[3-methyl-5-(1,3,4-oxadiazol-2-yl)thiophen-2-yl]-2-pyridinyl]benzamide
CID 24876239
3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine
CID 123979654
2-[3-[5-Ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-yl]phenyl]-1,3,4-oxadiazole
CID 129193249

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-7-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine?
The IUPAC name of (7S)-7-methyl-7-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine (CID 118974617) is (7S)-7-methyl-7-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine.
What is the SMILES notation for (7S)-7-methyl-7-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine?
The canonical SMILES for (7S)-7-methyl-7-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine is C[C@@]1(c2cc(-c3cccc(-c4nnco4)c3)cs2)Cc2nc(C(F)(F)F)ncc2C(N)=N1.
What is the InChIKey of (7S)-7-methyl-7-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine?
The InChIKey is YNYMGCDPSKCFLX-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H15F3N6OS/c1-20(7-15-14(17(25)29-20)8-26-19(28-15)21(22,23)24)16-6-13(9-32-16)11-3-2-4-12(5-11)18-30-27-10-31-18/h2-6,8-10H,7H2,1H3,(H2,25,29)/t20-/m0/s1.
What are the key properties of (7S)-7-methyl-7-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine?
(7S)-7-methyl-7-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine has a molecular weight of 456.45 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-7-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2-(trifluoromethyl)-8H-pyrido[4,3-d]pyrimidin-5-amine is sourced from PubChem (CID 118974617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).