7-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C19H22N6 — CID 70709500

IUPAC7-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESc1ccc2[nH]c(CN3CCc4ncnc(NC5CC5)c4CC3)nc2c1
InChIInChI=1S/C19H22N6/c1-2-4-17-16(3-1)23-18(24-17)11-25-9-7-14-15(8-10-25)20-12-21-19(14)22-13-5-6-13/h1-4,12-13H,5-11H2,(H,23,24)(H,20,21,22)
InChIKeyYAPMISORYLJLPZ-UHFFFAOYSA-N
MW334.43 g/mol
LogP2.53
Rot. Bonds4

About 7-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

7-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 70709500) has the molecular formula C19H22N6 and a molecular weight of 334.43 g/mol. Its IUPAC name is 7-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name7-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID70709500
Molecular FormulaC19H22N6
Molecular Weight334.43 g/mol
Exact Mass334.19
IUPAC Name7-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESc1ccc2[nH]c(CN3CCc4ncnc(NC5CC5)c4CC3)nc2c1
InChIInChI=1S/C19H22N6/c1-2-4-17-16(3-1)23-18(24-17)11-25-9-7-14-15(8-10-25)20-12-21-19(14)22-13-5-6-13/h1-4,12-13H,5-11H2,(H,23,24)(H,20,21,22)
InChIKeyYAPMISORYLJLPZ-UHFFFAOYSA-N
XLogP2.53
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine with MolForge

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Related Compounds

2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222
(3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one
CID 95896138
2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1H-benzimidazole
CID 11289781
N-cyclobutyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746206
2-[(4-benzylpiperidin-1-yl)methyl]-1H-benzimidazole;methane
CID 142062604
4-N-cyclobutyl-2-N-cyclopropyl-7-(1H-imidazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 56894378
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1H-benzimidazole
CID 142265346
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-1H-benzimidazole
CID 115314474
1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 121074357
1-(1H-benzimidazol-2-ylmethyl)-4-methylpiperidin-3-ol
CID 104926835
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(2-hydroxycyclopentyl)methanone
CID 110015039

Frequently Asked Questions

What is the IUPAC name of 7-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 7-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 70709500) is 7-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 7-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 7-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is c1ccc2[nH]c(CN3CCc4ncnc(NC5CC5)c4CC3)nc2c1.
What is the InChIKey of 7-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is YAPMISORYLJLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6/c1-2-4-17-16(3-1)23-18(24-17)11-25-9-7-14-15(8-10-25)20-12-21-19(14)22-13-5-6-13/h1-4,12-13H,5-11H2,(H,23,24)(H,20,21,22).
What are the key properties of 7-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
7-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 334.43 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 70709500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).