3-[[6-(3-methylpyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile

C20H22N6O — CID 57390057

IUPAC3-[[6-(3-methylpyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCC1CCN(C(=O)N2CCc3nc(Nc4cccc(C#N)c4)ncc3C2)C1
InChIInChI=1S/C20H22N6O/c1-14-5-7-25(12-14)20(27)26-8-6-18-16(13-26)11-22-19(24-18)23-17-4-2-3-15(9-17)10-21/h2-4,9,11,14H,5-8,12-13H2,1H3,(H,22,23,24)
InChIKeyWFDDYSAQODATMB-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.91
Rot. Bonds2

About 3-[[6-(3-methylpyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile

3-[[6-(3-methylpyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 57390057) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 3-[[6-(3-methylpyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(3-methylpyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile
PubChem CID57390057
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name3-[[6-(3-methylpyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCC1CCN(C(=O)N2CCc3nc(Nc4cccc(C#N)c4)ncc3C2)C1
InChIInChI=1S/C20H22N6O/c1-14-5-7-25(12-14)20(27)26-8-6-18-16(13-26)11-22-19(24-18)23-17-4-2-3-15(9-17)10-21/h2-4,9,11,14H,5-8,12-13H2,1H3,(H,22,23,24)
InChIKeyWFDDYSAQODATMB-UHFFFAOYSA-N
XLogP2.91
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-(2,2-dimethylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile
CID 57389406
3-[[6-(3-methyloxetane-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile
CID 57388989
3-[[6-(1-propan-2-ylimidazol-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile
CID 57388988
ethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 57389490
3-[[6-(3-methylpiperidine-1-carbonyl)-3-pyridinyl]amino]benzonitrile
CID 109196414
methyl 2-[[2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-methylamino]acetate
CID 57388826
6-methyl-N-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine
CID 51371057
3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
CID 169316254
3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)benzonitrile
CID 72719384
N-(3-cyanophenyl)-2-(4-methylpiperidine-1-carbonyl)pyridine-4-carboxamide
CID 109081935
2-(3-cyanoanilino)-N-cyclopentylpyrimidine-5-carboxamide
CID 109249705
N-(3-cyanophenyl)-3-hydroxy-4-methylpiperidine-1-carboxamide
CID 103896286

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-methylpyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(3-methylpyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile (CID 57390057) is 3-[[6-(3-methylpyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(3-methylpyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(3-methylpyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile is CC1CCN(C(=O)N2CCc3nc(Nc4cccc(C#N)c4)ncc3C2)C1.
What is the InChIKey of 3-[[6-(3-methylpyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is WFDDYSAQODATMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-14-5-7-25(12-14)20(27)26-8-6-18-16(13-26)11-22-19(24-18)23-17-4-2-3-15(9-17)10-21/h2-4,9,11,14H,5-8,12-13H2,1H3,(H,22,23,24).
What are the key properties of 3-[[6-(3-methylpyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile?
3-[[6-(3-methylpyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 362.44 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-methylpyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 57390057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).