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

C22H15ClN6OS — CID 130382958

IUPAC(7R)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-7-ethynyl-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-amine
SMILESC#C[C@@]1(c2sc(-c3cccc(-c4ncno4)c3)cc2Cl)Cc2nc(C)ncc2C(N)=N1
InChIInChI=1S/C22H15ClN6OS/c1-3-22(9-17-15(20(24)29-22)10-25-12(2)28-17)19-16(23)8-18(31-19)13-5-4-6-14(7-13)21-26-11-27-30-21/h1,4-8,10-11H,9H2,2H3,(H2,24,29)/t22-/m0/s1
InChIKeyIFRNMDVVLYXMHE-QFIPXVFZSA-N
MW446.92 g/mol
LogP4.01
Rot. Bonds3

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

(7R)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-7-ethynyl-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-amine (PubChem CID 130382958) has the molecular formula C22H15ClN6OS and a molecular weight of 446.92 g/mol. Its IUPAC name is (7R)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-7-ethynyl-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name(7R)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-7-ethynyl-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-amine
PubChem CID130382958
Molecular FormulaC22H15ClN6OS
Molecular Weight446.92 g/mol
Exact Mass446.07
IUPAC Name(7R)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-7-ethynyl-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-amine
SMILESC#C[C@@]1(c2sc(-c3cccc(-c4ncno4)c3)cc2Cl)Cc2nc(C)ncc2C(N)=N1
InChIInChI=1S/C22H15ClN6OS/c1-3-22(9-17-15(20(24)29-22)10-25-12(2)28-17)19-16(23)8-18(31-19)13-5-4-6-14(7-13)21-26-11-27-30-21/h1,4-8,10-11H,9H2,2H3,(H2,24,29)/t22-/m0/s1
InChIKeyIFRNMDVVLYXMHE-QFIPXVFZSA-N
XLogP4.01
TPSA103.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (7R)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-7-ethynyl-2-methyl-8H-pyrido[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 20
CID 118974585
US9868738, Example 29
CID 118974296
US9868738, Example 26
CID 118974562
US9868738, Example 15
CID 118974576
(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
(7S)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-amine
CID 130383108
(7R)-2-methyl-7-[3-methyl-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-7-propan-2-yl-8H-pyrido[4,3-d]pyrimidin-5-amine
CID 130383113
3-[5-(5-Amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzamide
CID 138546319
7-[3-Chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5-amine
CID 138546388
(7S)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-2,7-dimethyl-6,8-dihydro-5H-pyrido[4,3-d]pyrimidin-5-amine
CID 138546407

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-7-ethynyl-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-amine?
The IUPAC name of (7R)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-7-ethynyl-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-amine (CID 130382958) is (7R)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-7-ethynyl-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-amine.
What is the SMILES notation for (7R)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-7-ethynyl-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-amine?
The canonical SMILES for (7R)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-7-ethynyl-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-amine is C#C[C@@]1(c2sc(-c3cccc(-c4ncno4)c3)cc2Cl)Cc2nc(C)ncc2C(N)=N1.
What is the InChIKey of (7R)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-7-ethynyl-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-amine?
The InChIKey is IFRNMDVVLYXMHE-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H15ClN6OS/c1-3-22(9-17-15(20(24)29-22)10-25-12(2)28-17)19-16(23)8-18(31-19)13-5-4-6-14(7-13)21-26-11-27-30-21/h1,4-8,10-11H,9H2,2H3,(H2,24,29)/t22-/m0/s1.
What are the key properties of (7R)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-7-ethynyl-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-amine?
(7R)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-7-ethynyl-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-amine has a molecular weight of 446.92 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-7-ethynyl-2-methyl-8H-pyrido[4,3-d]pyrimidin-5-amine is sourced from PubChem (CID 130382958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).