4-[2-[6-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine

C27H25N7O — CID 143821986

IUPAC4-[2-[6-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(CNCc6cccnc6)cc5C4)[nH]c3c2)n1
InChIInChI=1S/C27H25N7O/c28-27-31-9-7-22(34-27)19-4-5-23-24(12-19)33-26(32-23)21-11-20-10-17(3-6-25(20)35-16-21)13-30-15-18-2-1-8-29-14-18/h1-10,12,14,21,30H,11,13,15-16H2,(H,32,33)(H2,28,31,34)
InChIKeyOCAOHLDJLBEXQW-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.01
Rot. Bonds6

About 4-[2-[6-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine

4-[2-[6-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine (PubChem CID 143821986) has the molecular formula C27H25N7O and a molecular weight of 463.55 g/mol. Its IUPAC name is 4-[2-[6-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[6-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine
PubChem CID143821986
Molecular FormulaC27H25N7O
Molecular Weight463.55 g/mol
Exact Mass463.21
IUPAC Name4-[2-[6-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2ccc3nc(C4COc5ccc(CNCc6cccnc6)cc5C4)[nH]c3c2)n1
InChIInChI=1S/C27H25N7O/c28-27-31-9-7-22(34-27)19-4-5-23-24(12-19)33-26(32-23)21-11-20-10-17(3-6-25(20)35-16-21)13-30-15-18-2-1-8-29-14-18/h1-10,12,14,21,30H,11,13,15-16H2,(H,32,33)(H2,28,31,34)
InChIKeyOCAOHLDJLBEXQW-UHFFFAOYSA-N
XLogP4.01
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(pyridin-3-ylmethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 117076975
4-[2-[6-(trifluoromethoxy)-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine
CID 58164205
2-[3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]-N-(2-methylpropyl)acetamide;2,2,2-trifluoroacetic acid
CID 117076576
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
CID 117077031
4-[2-(8-fluoro-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
CID 46882066
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylpropyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 67062500
4-[2-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
CID 46882064
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
CID 117076361
1-[3-[6-(2-aminopyrimidin-4-yl)-4-fluoro-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]ethanone
CID 67062646
4-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine
CID 46879638
2-(6-propoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1H-benzimidazole
CID 58164372
7-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-cyclopropyl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 117077841

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-[6-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine (CID 143821986) is 4-[2-[6-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[6-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-[6-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine is Nc1nccc(-c2ccc3nc(C4COc5ccc(CNCc6cccnc6)cc5C4)[nH]c3c2)n1.
What is the InChIKey of 4-[2-[6-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine?
The InChIKey is OCAOHLDJLBEXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O/c28-27-31-9-7-22(34-27)19-4-5-23-24(12-19)33-26(32-23)21-11-20-10-17(3-6-25(20)35-16-21)13-30-15-18-2-1-8-29-14-18/h1-10,12,14,21,30H,11,13,15-16H2,(H,32,33)(H2,28,31,34).
What are the key properties of 4-[2-[6-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine?
4-[2-[6-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine has a molecular weight of 463.55 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[(pyridin-3-ylmethylamino)methyl]-3,4-dihydro-2H-chromen-3-yl]-3H-benzimidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 143821986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).