3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-chromene-6-carboxamide

C26H29N7O2 — CID 46881566

IUPAC3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2
InChIInChI=1S/C26H29N7O2/c1-33(2)11-3-9-28-25(34)17-5-7-23-18(12-17)13-19(15-35-23)24-30-21-6-4-16(14-22(21)31-24)20-8-10-29-26(27)32-20/h4-8,10,12,14,19H,3,9,11,13,15H2,1-2H3,(H,28,34)(H,30,31)(H2,27,29,32)
InChIKeyAKTJYVOKJFGMFU-UHFFFAOYSA-N
MW471.57 g/mol
LogP3.00
Rot. Bonds7

About 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-chromene-6-carboxamide

3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 46881566) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID46881566
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2
InChIInChI=1S/C26H29N7O2/c1-33(2)11-3-9-28-25(34)17-5-7-23-18(12-17)13-19(15-35-23)24-30-21-6-4-16(14-22(21)31-24)20-8-10-29-26(27)32-20/h4-8,10,12,14,19H,3,9,11,13,15H2,1-2H3,(H,28,34)(H,30,31)(H2,27,29,32)
InChIKeyAKTJYVOKJFGMFU-UHFFFAOYSA-N
XLogP3.00
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Amg 579
CID 59351313
Asp-4058
CID 16755143
N-[5-(1H-Imidazol-2-yl)-2,4-dimethylphenyl]-4-(pyridin-2-ylmethoxy)benzamide
CID 25253713
1h-Benzimidazol-2-Yl(4-{[3-(Tetrahydro-2h-Pyran-4-Yl)pyridin-2-Yl]oxy}phenyl)methanone
CID 59326858
2-(4-(piperidin-4-ylmethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11501187
2-{4-[(1-Benzylpiperidin-4-YL)methoxy]phenyl}-1H-benzimidazole-6-carboxamide
CID 11524997
8-Oxa-14,21,23,28-tetraazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one
CID 139593670
3-(2,3-Dihydro-benzofuran-5-yl)-2-[5-(2,3-dimethyl-3H-imidazol-4-yl)-pyrimidin-2-yl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11260078
4-(7-fluoro-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzo[d]imidazol-5-yl)pyrimidin-2-amine
CID 44129168
3-(6-(2-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-yl)-N-cyclopropyl-3,4-dihydro-2H-chromene-6-carboxamide
CID 44563190
3-(6-(2-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-yl)-N-benzylchroman-6-carboxamide
CID 44563191
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 46881514

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-chromene-6-carboxamide (CID 46881566) is 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-chromene-6-carboxamide.
What is the SMILES notation for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-chromene-6-carboxamide is CN(C)CCCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is AKTJYVOKJFGMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-33(2)11-3-9-28-25(34)17-5-7-23-18(12-17)13-19(15-35-23)24-30-21-6-4-16(14-22(21)31-24)20-8-10-29-26(27)32-20/h4-8,10,12,14,19H,3,9,11,13,15H2,1-2H3,(H,28,34)(H,30,31)(H2,27,29,32).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-chromene-6-carboxamide?
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 471.57 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 46881566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).