1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(3H-benzimidazol-5-yl)ethanone

C21H17N7O — CID 158280140

IUPAC1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(3H-benzimidazol-5-yl)ethanone
SMILESNc1nccc(Nc2ccc3c(c2)C(C(=O)Cc2ccc4nc[nH]c4c2)=NC3)n1
InChIInChI=1S/C21H17N7O/c22-21-23-6-5-19(28-21)27-14-3-2-13-10-24-20(15(13)9-14)18(29)8-12-1-4-16-17(7-12)26-11-25-16/h1-7,9,11H,8,10H2,(H,25,26)(H3,22,23,27,28)
InChIKeyGKCNMEVWRFIOPW-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.79
Rot. Bonds5

About 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(3H-benzimidazol-5-yl)ethanone

1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(3H-benzimidazol-5-yl)ethanone (PubChem CID 158280140) has the molecular formula C21H17N7O and a molecular weight of 383.42 g/mol. Its IUPAC name is 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(3H-benzimidazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(3H-benzimidazol-5-yl)ethanone
PubChem CID158280140
Molecular FormulaC21H17N7O
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(3H-benzimidazol-5-yl)ethanone
SMILESNc1nccc(Nc2ccc3c(c2)C(C(=O)Cc2ccc4nc[nH]c4c2)=NC3)n1
InChIInChI=1S/C21H17N7O/c22-21-23-6-5-19(28-21)27-14-3-2-13-10-24-20(15(13)9-14)18(29)8-12-1-4-16-17(7-12)26-11-25-16/h1-7,9,11H,8,10H2,(H,25,26)(H3,22,23,27,28)
InChIKeyGKCNMEVWRFIOPW-UHFFFAOYSA-N
XLogP2.79
TPSA121.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(3H-benzimidazol-5-yl)ethanone with MolForge

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Related Compounds

acetic acid;1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-phenylethanone
CID 158561044
1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(oxan-4-yl)ethanone
CID 159039793
5-[(2-aminopyrimidin-4-yl)amino]isoindole-1,3-dione
CID 80760234
4-N-[3-(2-phenylethynyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine
CID 153246984
2-(3H-benzimidazol-5-yl)acetic acid;hydrochloride
CID 3046610
acetic acid;4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine
CID 159350664
2-(3H-benzimidazol-5-yl)-N-(4-fluorophenyl)acetamide
CID 110772459
2-(3H-benzimidazol-5-yl)-N-[4-(dimethylamino)phenyl]acetamide
CID 110772495
2-(3H-benzimidazol-5-yl)-N-[4-(diethylamino)phenyl]acetamide
CID 110772496
4-N-[4-(pyridin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 174921115
N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine
CID 157494015
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid
CID 115218303

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(3H-benzimidazol-5-yl)ethanone?
The IUPAC name of 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(3H-benzimidazol-5-yl)ethanone (CID 158280140) is 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(3H-benzimidazol-5-yl)ethanone.
What is the SMILES notation for 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(3H-benzimidazol-5-yl)ethanone?
The canonical SMILES for 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(3H-benzimidazol-5-yl)ethanone is Nc1nccc(Nc2ccc3c(c2)C(C(=O)Cc2ccc4nc[nH]c4c2)=NC3)n1.
What is the InChIKey of 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(3H-benzimidazol-5-yl)ethanone?
The InChIKey is GKCNMEVWRFIOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O/c22-21-23-6-5-19(28-21)27-14-3-2-13-10-24-20(15(13)9-14)18(29)8-12-1-4-16-17(7-12)26-11-25-16/h1-7,9,11H,8,10H2,(H,25,26)(H3,22,23,27,28).
What are the key properties of 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(3H-benzimidazol-5-yl)ethanone?
1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(3H-benzimidazol-5-yl)ethanone has a molecular weight of 383.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(3H-benzimidazol-5-yl)ethanone is sourced from PubChem (CID 158280140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).