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

C21H18ClFN6OS — CID 138546409

IUPAC(7S)-7-[4-chloro-2-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-5-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine
SMILESCc1ncc2c(n1)C[C@@](C)(C1=C(Cl)CC(c3cc(F)cc(-c4nnco4)c3)S1)N=C2N
InChIInChI=1S/C21H18ClFN6OS/c1-10-25-8-14-16(27-10)7-21(2,28-19(14)24)18-15(22)6-17(31-18)11-3-12(5-13(23)4-11)20-29-26-9-30-20/h3-5,8-9,17H,6-7H2,1-2H3,(H2,24,28)/t17?,21-/m0/s1
InChIKeyBBKFJHLETFKOJP-LFABVHOISA-N
MW456.93 g/mol
LogP4.32
Rot. Bonds3

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

(7S)-7-[4-chloro-2-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-5-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine (PubChem CID 138546409) has the molecular formula C21H18ClFN6OS and a molecular weight of 456.93 g/mol. Its IUPAC name is (7S)-7-[4-chloro-2-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-5-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name(7S)-7-[4-chloro-2-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-5-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine
PubChem CID138546409
Molecular FormulaC21H18ClFN6OS
Molecular Weight456.93 g/mol
Exact Mass456.09
IUPAC Name(7S)-7-[4-chloro-2-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-5-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine
SMILESCc1ncc2c(n1)C[C@@](C)(C1=C(Cl)CC(c3cc(F)cc(-c4nnco4)c3)S1)N=C2N
InChIInChI=1S/C21H18ClFN6OS/c1-10-25-8-14-16(27-10)7-21(2,28-19(14)24)18-15(22)6-17(31-18)11-3-12(5-13(23)4-11)20-29-26-9-30-20/h3-5,8-9,17H,6-7H2,1-2H3,(H2,24,28)/t17?,21-/m0/s1
InChIKeyBBKFJHLETFKOJP-LFABVHOISA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7S)-7-[4-chloro-2-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-5-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 42
CID 118974617
US9868738, Example 34
CID 118974292
US9868738, Example 26
CID 118974562
US9868738, Example 15
CID 118974576
N-[4-(4-fluorophenyl)pyrimidin-2-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 168273421
(3R,6R)-3-[(2Z,4E)-3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]hexa-2,4-dien-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine
CID 126634109
(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-[4-chloro-2-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-5-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine?
The IUPAC name of (7S)-7-[4-chloro-2-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-5-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine (CID 138546409) is (7S)-7-[4-chloro-2-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-5-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine.
What is the SMILES notation for (7S)-7-[4-chloro-2-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-5-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine?
The canonical SMILES for (7S)-7-[4-chloro-2-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-5-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine is Cc1ncc2c(n1)C[C@@](C)(C1=C(Cl)CC(c3cc(F)cc(-c4nnco4)c3)S1)N=C2N.
What is the InChIKey of (7S)-7-[4-chloro-2-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-5-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine?
The InChIKey is BBKFJHLETFKOJP-LFABVHOISA-N. The full InChI is InChI=1S/C21H18ClFN6OS/c1-10-25-8-14-16(27-10)7-21(2,28-19(14)24)18-15(22)6-17(31-18)11-3-12(5-13(23)4-11)20-29-26-9-30-20/h3-5,8-9,17H,6-7H2,1-2H3,(H2,24,28)/t17?,21-/m0/s1.
What are the key properties of (7S)-7-[4-chloro-2-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-5-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine?
(7S)-7-[4-chloro-2-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-5-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine has a molecular weight of 456.93 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[4-chloro-2-[3-fluoro-5-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-5-yl]-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-5-amine is sourced from PubChem (CID 138546409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).