2,8-diamino-6-(3-methoxyphenyl)-3,6-dihydropyrano[2,3-e]benzimidazole-7-carbonitrile

C18H15N5O2 — CID 10268521

IUPAC2,8-diamino-6-(3-methoxyphenyl)-3,6-dihydropyrano[2,3-e]benzimidazole-7-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3c2ccc2[nH]c(N)nc32)c1
InChIInChI=1S/C18H15N5O2/c1-24-10-4-2-3-9(7-10)14-11-5-6-13-15(23-18(21)22-13)16(11)25-17(20)12(14)8-19/h2-7,14H,20H2,1H3,(H3,21,22,23)
InChIKeyKQQDMHKBWRZCOZ-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.37
Rot. Bonds2

About 2,8-diamino-6-(3-methoxyphenyl)-3,6-dihydropyrano[2,3-e]benzimidazole-7-carbonitrile

2,8-diamino-6-(3-methoxyphenyl)-3,6-dihydropyrano[2,3-e]benzimidazole-7-carbonitrile (PubChem CID 10268521) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 2,8-diamino-6-(3-methoxyphenyl)-3,6-dihydropyrano[2,3-e]benzimidazole-7-carbonitrile.

Molecular Properties

Compound Name2,8-diamino-6-(3-methoxyphenyl)-3,6-dihydropyrano[2,3-e]benzimidazole-7-carbonitrile
PubChem CID10268521
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name2,8-diamino-6-(3-methoxyphenyl)-3,6-dihydropyrano[2,3-e]benzimidazole-7-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3c2ccc2[nH]c(N)nc32)c1
InChIInChI=1S/C18H15N5O2/c1-24-10-4-2-3-9(7-10)14-11-5-6-13-15(23-18(21)22-13)16(11)25-17(20)12(14)8-19/h2-7,14H,20H2,1H3,(H3,21,22,23)
InChIKeyKQQDMHKBWRZCOZ-UHFFFAOYSA-N
XLogP2.37
TPSA122.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2,8-diamino-6-(3-methoxyphenyl)-3,6-dihydropyrano[2,3-e]benzimidazole-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 793791
(4R)-2-amino-4-(3-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7306558
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282
2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile
CID 19101000
(4S)-6-amino-3,4-bis(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1401783
(4R)-2-amino-4-(3,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 92974508
2-amino-9-methyl-4-phenyl-4H-pyrano[3,2-h]quinoline-3-carbonitrile
CID 170836279
ethyl 6-amino-5-cyano-2-ethyl-4-(3-methoxyphenyl)-4H-pyran-3-carboxylate
CID 2839580
2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815055
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19120952
(4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 689723

Frequently Asked Questions

What is the IUPAC name of 2,8-diamino-6-(3-methoxyphenyl)-3,6-dihydropyrano[2,3-e]benzimidazole-7-carbonitrile?
The IUPAC name of 2,8-diamino-6-(3-methoxyphenyl)-3,6-dihydropyrano[2,3-e]benzimidazole-7-carbonitrile (CID 10268521) is 2,8-diamino-6-(3-methoxyphenyl)-3,6-dihydropyrano[2,3-e]benzimidazole-7-carbonitrile.
What is the SMILES notation for 2,8-diamino-6-(3-methoxyphenyl)-3,6-dihydropyrano[2,3-e]benzimidazole-7-carbonitrile?
The canonical SMILES for 2,8-diamino-6-(3-methoxyphenyl)-3,6-dihydropyrano[2,3-e]benzimidazole-7-carbonitrile is COc1cccc(C2C(C#N)=C(N)Oc3c2ccc2[nH]c(N)nc32)c1.
What is the InChIKey of 2,8-diamino-6-(3-methoxyphenyl)-3,6-dihydropyrano[2,3-e]benzimidazole-7-carbonitrile?
The InChIKey is KQQDMHKBWRZCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c1-24-10-4-2-3-9(7-10)14-11-5-6-13-15(23-18(21)22-13)16(11)25-17(20)12(14)8-19/h2-7,14H,20H2,1H3,(H3,21,22,23).
What are the key properties of 2,8-diamino-6-(3-methoxyphenyl)-3,6-dihydropyrano[2,3-e]benzimidazole-7-carbonitrile?
2,8-diamino-6-(3-methoxyphenyl)-3,6-dihydropyrano[2,3-e]benzimidazole-7-carbonitrile has a molecular weight of 333.35 g/mol, XLogP of 2.37, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diamino-6-(3-methoxyphenyl)-3,6-dihydropyrano[2,3-e]benzimidazole-7-carbonitrile is sourced from PubChem (CID 10268521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).