(7S)-7-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-5-amine

C20H13ClF2N6OS — CID 118974585

IUPAC(7S)-7-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-5-amine
SMILESC[C@]1(c2sc(-c3cccc(-c4nnco4)c3)cc2Cl)N=C(N)c2cncnc2C1(F)F
InChIInChI=1S/C20H13ClF2N6OS/c1-19(20(22,23)15-12(17(24)28-19)7-25-8-26-15)16-13(21)6-14(31-16)10-3-2-4-11(5-10)18-29-27-9-30-18/h2-9H,1H3,(H2,24,28)/t19-/m1/s1
InChIKeyVZPHLMJKNSNKJV-LJQANCHMSA-N
MW458.88 g/mol
LogP4.63
Rot. Bonds3

About (7S)-7-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-5-amine

(7S)-7-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-5-amine (PubChem CID 118974585) has the molecular formula C20H13ClF2N6OS and a molecular weight of 458.88 g/mol. Its IUPAC name is (7S)-7-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name(7S)-7-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-5-amine
PubChem CID118974585
Molecular FormulaC20H13ClF2N6OS
Molecular Weight458.88 g/mol
Exact Mass458.05
IUPAC Name(7S)-7-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-5-amine
SMILESC[C@]1(c2sc(-c3cccc(-c4nnco4)c3)cc2Cl)N=C(N)c2cncnc2C1(F)F
InChIInChI=1S/C20H13ClF2N6OS/c1-19(20(22,23)15-12(17(24)28-19)7-25-8-26-15)16-13(21)6-14(31-16)10-3-2-4-11(5-10)18-29-27-9-30-18/h2-9H,1H3,(H2,24,28)/t19-/m1/s1
InChIKeyVZPHLMJKNSNKJV-LJQANCHMSA-N
XLogP4.63
TPSA103.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7S)-7-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-5-amine with MolForge

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Related Compounds

US9868738, Example 28
CID 118974302
US9868738, Example 17
CID 118974584
US9868738, Example 42
CID 118974617
US9868738, Example 34
CID 118974292
US9868738, Example 29
CID 118974296
US9868738, Example 26
CID 118974562
US9868738, Example 15
CID 118974576
2-(3-Chlorophenyl)-5-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3,4-oxadiazole
CID 16040678
2-(4-Chlorophenyl)-5-[[5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-1,3,4-oxadiazole
CID 16040679
(7S)-7-[3-chloro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-methyl-3H-thiophen-2-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine
CID 130383107
(7S)-7-[3-chloro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-methyl-3H-thiophen-2-yl]-7-methyl-8H-pyrido[4,3-d]pyrimidin-5-amine
CID 130383112
(7R)-7-[3-chloro-5-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-7-ethynyl-8H-pyrido[4,3-d]pyrimidin-5-amine
CID 130383185

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-5-amine?
The IUPAC name of (7S)-7-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-5-amine (CID 118974585) is (7S)-7-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-5-amine.
What is the SMILES notation for (7S)-7-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-5-amine?
The canonical SMILES for (7S)-7-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-5-amine is C[C@]1(c2sc(-c3cccc(-c4nnco4)c3)cc2Cl)N=C(N)c2cncnc2C1(F)F.
What is the InChIKey of (7S)-7-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-5-amine?
The InChIKey is VZPHLMJKNSNKJV-LJQANCHMSA-N. The full InChI is InChI=1S/C20H13ClF2N6OS/c1-19(20(22,23)15-12(17(24)28-19)7-25-8-26-15)16-13(21)6-14(31-16)10-3-2-4-11(5-10)18-29-27-9-30-18/h2-9H,1H3,(H2,24,28)/t19-/m1/s1.
What are the key properties of (7S)-7-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-5-amine?
(7S)-7-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-5-amine has a molecular weight of 458.88 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[3-chloro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-8,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-5-amine is sourced from PubChem (CID 118974585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).