[2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone

C18H25N7O — CID 56914385

IUPAC[2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCc3nc(N)nc(NC4CCCC4)c3CC2)[nH]1
InChIInChI=1S/C18H25N7O/c1-11-10-20-16(21-11)17(26)25-8-6-13-14(7-9-25)23-18(19)24-15(13)22-12-4-2-3-5-12/h10,12H,2-9H2,1H3,(H,20,21)(H3,19,22,23,24)
InChIKeyJAPKQDYYMBADMK-UHFFFAOYSA-N
MW355.45 g/mol
LogP1.69
Rot. Bonds3

About [2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone

[2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone (PubChem CID 56914385) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is [2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone.

Molecular Properties

Compound Name[2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone
PubChem CID56914385
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC Name[2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCc3nc(N)nc(NC4CCCC4)c3CC2)[nH]1
InChIInChI=1S/C18H25N7O/c1-11-10-20-16(21-11)17(26)25-8-6-13-14(7-9-25)23-18(19)24-15(13)22-12-4-2-3-5-12/h10,12H,2-9H2,1H3,(H,20,21)(H3,19,22,23,24)
InChIKeyJAPKQDYYMBADMK-UHFFFAOYSA-N
XLogP1.69
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone with MolForge

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Related Compounds

[2-cyclopropyl-4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 56882379
[2-amino-4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone;dihydrochloride
CID 154885057
[2-methyl-4-(oxan-3-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1H-pyrrol-2-yl)methanone
CID 56903896
1-[4-(cycloheptylamino)-2-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 70711655
1-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxy-2-methylpropan-1-one
CID 97404658
[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131684742
[4-(dimethylamino)-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 56864475
(5-methyl-1H-imidazol-2-yl)-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 77087187
cyclopentyl-[3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]pyrrolidin-1-yl]methanone
CID 133472550
cyclohexyl-[2-methyl-4-(pyridin-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 124991139
[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone
CID 131684759
4-N-cyclopent-3-en-1-yl-7-(piperidin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 56893747

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone?
The IUPAC name of [2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone (CID 56914385) is [2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone.
What is the SMILES notation for [2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone?
The canonical SMILES for [2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone is Cc1cnc(C(=O)N2CCc3nc(N)nc(NC4CCCC4)c3CC2)[nH]1.
What is the InChIKey of [2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone?
The InChIKey is JAPKQDYYMBADMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O/c1-11-10-20-16(21-11)17(26)25-8-6-13-14(7-9-25)23-18(19)24-15(13)22-12-4-2-3-5-12/h10,12H,2-9H2,1H3,(H,20,21)(H3,19,22,23,24).
What are the key properties of [2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone?
[2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone has a molecular weight of 355.45 g/mol, XLogP of 1.69, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(cyclopentylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methyl-1H-imidazol-2-yl)methanone is sourced from PubChem (CID 56914385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).