2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one

C21H20N6O3 — CID 155621044

IUPAC2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cccc([C@H]2C[C@H](c3noc(Cn4c(N)nc5ncccc5c4=O)n3)CO2)c1
InChIInChI=1S/C21H20N6O3/c1-12-4-2-5-13(8-12)16-9-14(11-29-16)18-24-17(30-26-18)10-27-20(28)15-6-3-7-23-19(15)25-21(27)22/h2-8,14,16H,9-11H2,1H3,(H2,22,23,25)/t14-,16+/m0/s1
InChIKeyCBWWUMDPCKGQSN-GOEBONIOSA-N
MW404.43 g/mol
LogP2.36
Rot. Bonds4

About 2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one

2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 155621044) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one
PubChem CID155621044
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cccc([C@H]2C[C@H](c3noc(Cn4c(N)nc5ncccc5c4=O)n3)CO2)c1
InChIInChI=1S/C21H20N6O3/c1-12-4-2-5-13(8-12)16-9-14(11-29-16)18-24-17(30-26-18)10-27-20(28)15-6-3-7-23-19(15)25-21(27)22/h2-8,14,16H,9-11H2,1H3,(H2,22,23,25)/t14-,16+/m0/s1
InChIKeyCBWWUMDPCKGQSN-GOEBONIOSA-N
XLogP2.36
TPSA121.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one (CID 155621044) is 2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one is Cc1cccc([C@H]2C[C@H](c3noc(Cn4c(N)nc5ncccc5c4=O)n3)CO2)c1.
What is the InChIKey of 2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is CBWWUMDPCKGQSN-GOEBONIOSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-12-4-2-5-13(8-12)16-9-14(11-29-16)18-24-17(30-26-18)10-27-20(28)15-6-3-7-23-19(15)25-21(27)22/h2-8,14,16H,9-11H2,1H3,(H2,22,23,25)/t14-,16+/m0/s1.
What are the key properties of 2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one?
2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 404.43 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 155621044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).