1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]propan-2-ol

C24H26N6O — CID 90241740

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]propan-2-ol
SMILESCn1cnc2ccc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)n3)cc21
InChIInChI=1S/C24H26N6O/c1-29-16-27-22-7-6-18(12-23(22)29)21-8-10-25-24(28-21)26-13-20(31)15-30-11-9-17-4-2-3-5-19(17)14-30/h2-8,10,12,16,20,31H,9,11,13-15H2,1H3,(H,25,26,28)
InChIKeyCAJRVWIZQANDBU-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.86
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]propan-2-ol (PubChem CID 90241740) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]propan-2-ol
PubChem CID90241740
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]propan-2-ol
SMILESCn1cnc2ccc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)n3)cc21
InChIInChI=1S/C24H26N6O/c1-29-16-27-22-7-6-18(12-23(22)29)21-8-10-25-24(28-21)26-13-20(31)15-30-11-9-17-4-2-3-5-19(17)14-30/h2-8,10,12,16,20,31H,9,11,13-15H2,1H3,(H,25,26,28)
InChIKeyCAJRVWIZQANDBU-UHFFFAOYSA-N
XLogP2.86
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-methoxypyrimidin-2-yl)amino]propan-2-ol
CID 32806067
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-piperidin-4-ylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol
CID 90335455
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylbenzimidazol-5-yl)oxyethylamino]propan-2-ol
CID 130451772
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]propan-2-ol
CID 133489496
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]oxyacetamide
CID 90328766
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methyl-2-oxo-4-pyridinyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 138646167
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[3-(4-pyridin-2-ylphenyl)oxiran-2-yl]amino]propan-2-ol
CID 139435330
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindazol-6-yl)-2-pyridinyl]oxy]propan-2-ol
CID 140928556
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6,7-dimethoxy-3-methylquinoxalin-2-yl)amino]propan-2-ol
CID 99788403
2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile
CID 94102559
(2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 96528543
(2R)-1-(5,6-difluorobenzimidazol-1-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 52538537

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]propan-2-ol (CID 90241740) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]propan-2-ol is Cn1cnc2ccc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)n3)cc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]propan-2-ol?
The InChIKey is CAJRVWIZQANDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-29-16-27-22-7-6-18(12-23(22)29)21-8-10-25-24(28-21)26-13-20(31)15-30-11-9-17-4-2-3-5-19(17)14-30/h2-8,10,12,16,20,31H,9,11,13-15H2,1H3,(H,25,26,28).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]propan-2-ol has a molecular weight of 414.51 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 90241740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).