2-[(3-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C26H28FN5O2S — CID 42785882

IUPAC2-[(3-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCSc1ccc(NC(=O)N2CCc3nc(Cc4cccc(F)c4)nc(N4CCOCC4)c3C2)cc1
InChIInChI=1S/C26H28FN5O2S/c1-35-21-7-5-20(6-8-21)28-26(33)32-10-9-23-22(17-32)25(31-11-13-34-14-12-31)30-24(29-23)16-18-3-2-4-19(27)15-18/h2-8,15H,9-14,16-17H2,1H3,(H,28,33)
InChIKeyCVNRSZSBCPUYBH-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.36
Rot. Bonds5

About 2-[(3-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

2-[(3-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 42785882) has the molecular formula C26H28FN5O2S and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID42785882
Molecular FormulaC26H28FN5O2S
Molecular Weight493.61 g/mol
Exact Mass493.19
IUPAC Name2-[(3-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCSc1ccc(NC(=O)N2CCc3nc(Cc4cccc(F)c4)nc(N4CCOCC4)c3C2)cc1
InChIInChI=1S/C26H28FN5O2S/c1-35-21-7-5-20(6-8-21)28-26(33)32-10-9-23-22(17-32)25(31-11-13-34-14-12-31)30-24(29-23)16-18-3-2-4-19(27)15-18/h2-8,15H,9-14,16-17H2,1H3,(H,28,33)
InChIKeyCVNRSZSBCPUYBH-UHFFFAOYSA-N
XLogP4.36
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42785892
1-[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylethanone
CID 42785781
(3-bromophenyl)-[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46126676
1-[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 42785796
(3-fluorophenyl)-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42665635
1-[2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 7338939
N-(3-ethylphenyl)-4-morpholin-4-yl-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42787853
4-[6-benzylsulfonyl-2-[(3-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine
CID 42785918
(4-methoxyphenyl)-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42784884
1-[2-[(4-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one
CID 7289208
1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-methylpropan-1-one
CID 7416291
(3-fluorophenyl)-(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 7410463

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 42785882) is 2-[(3-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is CSc1ccc(NC(=O)N2CCc3nc(Cc4cccc(F)c4)nc(N4CCOCC4)c3C2)cc1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is CVNRSZSBCPUYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2S/c1-35-21-7-5-20(6-8-21)28-26(33)32-10-9-23-22(17-32)25(31-11-13-34-14-12-31)30-24(29-23)16-18-3-2-4-19(27)15-18/h2-8,15H,9-14,16-17H2,1H3,(H,28,33).
What are the key properties of 2-[(3-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
2-[(3-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-N-(4-methylsulfanylphenyl)-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 42785882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).