(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

C22H20ClFN6OS — CID 130383107

IUPAC(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
SMILESCc1ncc2c(n1)C[C@@](C)(C1(C)SC(c3cc(F)cc(-c4nnco4)c3)=CC1Cl)N=C2N
InChIInChI=1S/C22H20ClFN6OS/c1-11-26-9-15-16(28-11)8-21(2,29-19(15)25)22(3)18(23)7-17(32-22)12-4-13(6-14(24)5-12)20-30-27-10-31-20/h4-7,9-10,18H,8H2,1-3H3,(H2,25,29)/t18?,21-,22?/m0/s1
InChIKeyPFRYICXFHQKELX-QUENFVSXSA-N
MW470.96 g/mol
LogP4.15
Rot. Bonds3

About (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

(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 (PubChem CID 130383107) has the molecular formula C22H20ClFN6OS and a molecular weight of 470.96 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]-2,7-dimethyl-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]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine
PubChem CID130383107
Molecular FormulaC22H20ClFN6OS
Molecular Weight470.96 g/mol
Exact Mass470.11
IUPAC Name(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
SMILESCc1ncc2c(n1)C[C@@](C)(C1(C)SC(c3cc(F)cc(-c4nnco4)c3)=CC1Cl)N=C2N
InChIInChI=1S/C22H20ClFN6OS/c1-11-26-9-15-16(28-11)8-21(2,29-19(15)25)22(3)18(23)7-17(32-22)12-4-13(6-14(24)5-12)20-30-27-10-31-20/h4-7,9-10,18H,8H2,1-3H3,(H2,25,29)/t18?,21-,22?/m0/s1
InChIKeyPFRYICXFHQKELX-QUENFVSXSA-N
XLogP4.15
TPSA103.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 54.15
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]-2,7-dimethyl-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]-2,7-dimethyl-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]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine (CID 130383107) is (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.
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]-2,7-dimethyl-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]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine is Cc1ncc2c(n1)C[C@@](C)(C1(C)SC(c3cc(F)cc(-c4nnco4)c3)=CC1Cl)N=C2N.
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]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine?
The InChIKey is PFRYICXFHQKELX-QUENFVSXSA-N. The full InChI is InChI=1S/C22H20ClFN6OS/c1-11-26-9-15-16(28-11)8-21(2,29-19(15)25)22(3)18(23)7-17(32-22)12-4-13(6-14(24)5-12)20-30-27-10-31-20/h4-7,9-10,18H,8H2,1-3H3,(H2,25,29)/t18?,21-,22?/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]-2,7-dimethyl-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]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine has a molecular weight of 470.96 g/mol, XLogP of 4.15, 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]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine is sourced from PubChem (CID 130383107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).