(5R)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(5S)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C40H36F4N8O2 — CID 158354926

IUPAC(5R)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(5S)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1cc(N2CCc3nc(-c4ccccn4)ncc3[C@@H]2C)cc(F)c1F.COc1cc(N2CCc3nc(-c4ccccn4)ncc3[C@H]2C)cc(F)c1F
InChIInChI=1S/2C20H18F2N4O/c2*1-12-14-11-24-20(17-5-3-4-7-23-17)25-16(14)6-8-26(12)13-9-15(21)19(22)18(10-13)27-2/h2*3-5,7,9-12H,6,8H2,1-2H3/t2*12-/m10/s1
InChIKeyGSTIDECJKMTIIC-IZIBOJBPSA-N
MW736.77 g/mol
LogP7.90
Rot. Bonds6

About (5R)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(5S)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

(5R)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(5S)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 158354926) has the molecular formula C40H36F4N8O2 and a molecular weight of 736.77 g/mol. Its IUPAC name is (5R)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(5S)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name(5R)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(5S)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID158354926
Molecular FormulaC40H36F4N8O2
Molecular Weight736.77 g/mol
Exact Mass736.29
IUPAC Name(5R)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(5S)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1cc(N2CCc3nc(-c4ccccn4)ncc3[C@@H]2C)cc(F)c1F.COc1cc(N2CCc3nc(-c4ccccn4)ncc3[C@H]2C)cc(F)c1F
InChIInChI=1S/2C20H18F2N4O/c2*1-12-14-11-24-20(17-5-3-4-7-23-17)25-16(14)6-8-26(12)13-9-15(21)19(22)18(10-13)27-2/h2*3-5,7,9-12H,6,8H2,1-2H3/t2*12-/m10/s1
InChIKeyGSTIDECJKMTIIC-IZIBOJBPSA-N
XLogP7.90
TPSA102.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.77
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (5R)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(5S)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(5S)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of (5R)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(5S)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 158354926) is (5R)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(5S)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for (5R)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(5S)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for (5R)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(5S)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is COc1cc(N2CCc3nc(-c4ccccn4)ncc3[C@@H]2C)cc(F)c1F.COc1cc(N2CCc3nc(-c4ccccn4)ncc3[C@H]2C)cc(F)c1F.
What is the InChIKey of (5R)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(5S)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is GSTIDECJKMTIIC-IZIBOJBPSA-N. The full InChI is InChI=1S/2C20H18F2N4O/c2*1-12-14-11-24-20(17-5-3-4-7-23-17)25-16(14)6-8-26(12)13-9-15(21)19(22)18(10-13)27-2/h2*3-5,7,9-12H,6,8H2,1-2H3/t2*12-/m10/s1.
What are the key properties of (5R)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(5S)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
(5R)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(5S)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 736.77 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(5S)-6-(3,4-difluoro-5-methoxyphenyl)-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 158354926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).