4-[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]benzonitrile

C20H21N5O — CID 97404910

IUPAC4-[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCc3ncnc(NC4CCC4)c3CC2)cc1
InChIInChI=1S/C20H21N5O/c21-12-14-4-6-15(7-5-14)20(26)25-10-8-17-18(9-11-25)22-13-23-19(17)24-16-2-1-3-16/h4-7,13,16H,1-3,8-11H2,(H,22,23,24)
InChIKeyAWPAXVHUQFOJGC-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.55
Rot. Bonds3

About 4-[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]benzonitrile

4-[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]benzonitrile (PubChem CID 97404910) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]benzonitrile
PubChem CID97404910
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name4-[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCc3ncnc(NC4CCC4)c3CC2)cc1
InChIInChI=1S/C20H21N5O/c21-12-14-4-6-15(7-5-14)20(26)25-10-8-17-18(9-11-25)22-13-23-19(17)24-16-2-1-3-16/h4-7,13,16H,1-3,8-11H2,(H,22,23,24)
InChIKeyAWPAXVHUQFOJGC-UHFFFAOYSA-N
XLogP2.55
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone
CID 131684759
[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-imidazo[1,2-a]pyridin-3-ylmethanone
CID 56888652
[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131684742
4-[4-[[2-(1-adamantyl)-2-hydroxyethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]benzonitrile
CID 59160040
4-[4-(pyridazin-3-ylamino)piperidine-1-carbonyl]benzonitrile
CID 56778506
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
4-[3-(methylamino)piperidine-1-carbonyl]benzonitrile
CID 62534463
methyl 4-(5,6,7,8-tetrahydroquinazolin-4-ylamino)piperidine-1-carboxylate
CID 71857671
(3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one
CID 95896138
[(3S)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)piperidin-1-yl]-(furan-3-yl)methanone
CID 95111503
4-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile
CID 56879370
(4-methyl-1,3-oxazol-5-yl)-[4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 56884367

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]benzonitrile?
The IUPAC name of 4-[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]benzonitrile (CID 97404910) is 4-[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCc3ncnc(NC4CCC4)c3CC2)cc1.
What is the InChIKey of 4-[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]benzonitrile?
The InChIKey is AWPAXVHUQFOJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c21-12-14-4-6-15(7-5-14)20(26)25-10-8-17-18(9-11-25)22-13-23-19(17)24-16-2-1-3-16/h4-7,13,16H,1-3,8-11H2,(H,22,23,24).
What are the key properties of 4-[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]benzonitrile?
4-[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]benzonitrile has a molecular weight of 347.42 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]benzonitrile is sourced from PubChem (CID 97404910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).