(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

C21H18ClFN6OS — CID 130383112

IUPAC(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
SMILESCC1([C@]2(C)Cc3ncncc3C(N)=N2)SC(c2cc(F)cc(-c3nnco3)c2)=CC1Cl
InChIInChI=1S/C21H18ClFN6OS/c1-20(7-15-14(18(24)28-20)8-25-9-26-15)21(2)17(22)6-16(31-21)11-3-12(5-13(23)4-11)19-29-27-10-30-19/h3-6,8-10,17H,7H2,1-2H3,(H2,24,28)/t17?,20-,21?/m0/s1
InChIKeyUKFWVZNWCDKEOQ-SGDIKTSBSA-N
MW456.93 g/mol
LogP3.84
Rot. Bonds3

About (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

(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 (PubChem CID 130383112) has the molecular formula C21H18ClFN6OS and a molecular weight of 456.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130383112
Molecular FormulaC21H18ClFN6OS
Molecular Weight456.93 g/mol
Exact Mass456.09
IUPAC Name(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
SMILESCC1([C@]2(C)Cc3ncncc3C(N)=N2)SC(c2cc(F)cc(-c3nnco3)c2)=CC1Cl
InChIInChI=1S/C21H18ClFN6OS/c1-20(7-15-14(18(24)28-20)8-25-9-26-15)21(2)17(22)6-16(31-21)11-3-12(5-13(23)4-11)19-29-27-10-30-19/h3-6,8-10,17H,7H2,1-2H3,(H2,24,28)/t17?,20-,21?/m0/s1
InChIKeyUKFWVZNWCDKEOQ-SGDIKTSBSA-N
XLogP3.84
TPSA103.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1([C@]2(C)Cc3ncncc3C(N)=N2)SC(c2cc(F)cc(-c3nnco3)c2)=CC1Cl.
What is the InChIKey of (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?
The InChIKey is UKFWVZNWCDKEOQ-SGDIKTSBSA-N. The full InChI is InChI=1S/C21H18ClFN6OS/c1-20(7-15-14(18(24)28-20)8-25-9-26-15)21(2)17(22)6-16(31-21)11-3-12(5-13(23)4-11)19-29-27-10-30-19/h3-6,8-10,17H,7H2,1-2H3,(H2,24,28)/t17?,20-,21?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.93 g/mol, XLogP of 3.84, 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-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 is sourced from PubChem (CID 130383112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).