4-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine

C22H19N7 — CID 117090195

IUPAC4-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2nccc3ccccc23)nc1NCc1nc2ccccc2[nH]1
InChIInChI=1S/C22H19N7/c1-14-12-25-22(29-21-16-7-3-2-6-15(16)10-11-23-21)28-20(14)24-13-19-26-17-8-4-5-9-18(17)27-19/h2-12H,13H2,1H3,(H,26,27)(H2,23,24,25,28,29)
InChIKeyVDHPFJDKTRWGFE-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.57
Rot. Bonds5

About 4-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine

4-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine (PubChem CID 117090195) has the molecular formula C22H19N7 and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine
PubChem CID117090195
Molecular FormulaC22H19N7
Molecular Weight381.44 g/mol
Exact Mass381.17
IUPAC Name4-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2nccc3ccccc23)nc1NCc1nc2ccccc2[nH]1
InChIInChI=1S/C22H19N7/c1-14-12-25-22(29-21-16-7-3-2-6-15(16)10-11-23-21)28-20(14)24-13-19-26-17-8-4-5-9-18(17)27-19/h2-12H,13H2,1H3,(H,26,27)(H2,23,24,25,28,29)
InChIKeyVDHPFJDKTRWGFE-UHFFFAOYSA-N
XLogP4.57
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-(1-methylbenzimidazol-2-yl)pyrimidine-2,4-diamine
CID 117089528
4-N-(1H-benzimidazol-2-ylmethyl)-5-methyl-2-N-pyrimidin-4-ylpyrimidine-2,4-diamine
CID 117094429
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-7H-purine-2,6-diamine
CID 117085067
2-[[2-(isoquinolin-1-ylamino)-5-methylpyrimidin-4-yl]amino]ethanol
CID 117094231
2-N,4-N-bis[2-(1H-benzimidazol-2-yl)ethyl]-5-methylpyrimidine-2,4-diamine
CID 167768772
4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine
CID 117088919
N-(1H-benzimidazol-2-ylmethyl)-2-(isoquinolin-1-ylamino)pyridine-4-carboxamide
CID 117089781
[1-[4-(1H-benzimidazol-2-ylmethylamino)-5-methylpyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 117088494
N-(1H-benzimidazol-2-ylmethyl)pyridin-2-amine
CID 150607804
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-phenyl-7H-purine-2,6-diamine
CID 117092742
4-N-(1H-benzimidazol-2-ylmethyl)-6-methoxy-2-N-pyrimidin-2-yl-1,3,5-triazine-2,4-diamine
CID 117092679
6-N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-N-pyridin-2-ylpurine-2,6-diamine
CID 117093366

Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine (CID 117090195) is 4-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine is Cc1cnc(Nc2nccc3ccccc23)nc1NCc1nc2ccccc2[nH]1.
What is the InChIKey of 4-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine?
The InChIKey is VDHPFJDKTRWGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7/c1-14-12-25-22(29-21-16-7-3-2-6-15(16)10-11-23-21)28-20(14)24-13-19-26-17-8-4-5-9-18(17)27-19/h2-12H,13H2,1H3,(H,26,27)(H2,23,24,25,28,29).
What are the key properties of 4-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine?
4-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine has a molecular weight of 381.44 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-benzimidazol-2-ylmethyl)-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 117090195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).