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

C21H17ClN6OS — CID 118974296

IUPAC(7S)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine
SMILESCc1ncc2c(n1)C[C@@](C)(c1sc(-c3cccc(-c4ncno4)c3)cc1Cl)N=C2N
InChIInChI=1S/C21H17ClN6OS/c1-11-24-9-14-16(27-11)8-21(2,28-19(14)23)18-15(22)7-17(30-18)12-4-3-5-13(6-12)20-25-10-26-29-20/h3-7,9-10H,8H2,1-2H3,(H2,23,28)/t21-/m0/s1
InChIKeyVRRDREALBYMNLJ-NRFANRHFSA-N
MW436.93 g/mol
LogP4.39
Rot. Bonds3

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

(7S)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine (PubChem CID 118974296) has the molecular formula C21H17ClN6OS and a molecular weight of 436.93 g/mol. Its IUPAC name is (7S)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name(7S)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine
PubChem CID118974296
Molecular FormulaC21H17ClN6OS
Molecular Weight436.93 g/mol
Exact Mass436.09
IUPAC Name(7S)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine
SMILESCc1ncc2c(n1)C[C@@](C)(c1sc(-c3cccc(-c4ncno4)c3)cc1Cl)N=C2N
InChIInChI=1S/C21H17ClN6OS/c1-11-24-9-14-16(27-11)8-21(2,28-19(14)23)18-15(22)7-17(30-18)12-4-3-5-13(6-12)20-25-10-26-29-20/h3-7,9-10H,8H2,1-2H3,(H2,23,28)/t21-/m0/s1
InChIKeyVRRDREALBYMNLJ-NRFANRHFSA-N
XLogP4.39
TPSA103.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7S)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-2,7-dimethyl-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 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
2-Chloro-N-({5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-YL]thiophen-2-YL}methyl)pyridine-4-carboxamide
CID 53156106
3-{4-(5-Chlorothiophen-2-yl)-2-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)ethylamino]pyrimidin-5-yl}benzamide
CID 60204487
3-{4-(5-Chlorothiophen-2-yl)-2-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)ethylamino]pyrimidin-5-yl}-N-methylbenzamide
CID 60204488
3-[[4-(5-Chlorothiophen-2-yl)-2-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)ethylamino]pyrimidin-5-yl]methyl]benzamide
CID 91570463
(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
(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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine?
The IUPAC name of (7S)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine (CID 118974296) is (7S)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]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-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine?
The canonical SMILES for (7S)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine is Cc1ncc2c(n1)C[C@@](C)(c1sc(-c3cccc(-c4ncno4)c3)cc1Cl)N=C2N.
What is the InChIKey of (7S)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine?
The InChIKey is VRRDREALBYMNLJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H17ClN6OS/c1-11-24-9-14-16(27-11)8-21(2,28-19(14)23)18-15(22)7-17(30-18)12-4-3-5-13(6-12)20-25-10-26-29-20/h3-7,9-10H,8H2,1-2H3,(H2,23,28)/t21-/m0/s1.
What are the key properties of (7S)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine?
(7S)-7-[3-chloro-5-[3-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine has a molecular weight of 436.93 g/mol, XLogP of 4.39, 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-(1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine is sourced from PubChem (CID 118974296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).