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

C20H16N8O — CID 161128822

IUPAC1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(2H-benzotriazol-5-yl)ethanone
SMILESNc1nccc(Nc2ccc3c(c2)C(C(=O)Cc2ccc4n[nH]nc4c2)=NC3)n1
InChIInChI=1S/C20H16N8O/c21-20-22-6-5-18(25-20)24-13-3-2-12-10-23-19(14(12)9-13)17(29)8-11-1-4-15-16(7-11)27-28-26-15/h1-7,9H,8,10H2,(H,26,27,28)(H3,21,22,24,25)
InChIKeyULXHPOXDMYPTPE-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.19
Rot. Bonds5

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

1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(2H-benzotriazol-5-yl)ethanone (PubChem CID 161128822) has the molecular formula C20H16N8O and a molecular weight of 384.40 g/mol. Its IUPAC name is 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(2H-benzotriazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(2H-benzotriazol-5-yl)ethanone
PubChem CID161128822
Molecular FormulaC20H16N8O
Molecular Weight384.40 g/mol
Exact Mass384.14
IUPAC Name1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(2H-benzotriazol-5-yl)ethanone
SMILESNc1nccc(Nc2ccc3c(c2)C(C(=O)Cc2ccc4n[nH]nc4c2)=NC3)n1
InChIInChI=1S/C20H16N8O/c21-20-22-6-5-18(25-20)24-13-3-2-12-10-23-19(14(12)9-13)17(29)8-11-1-4-15-16(7-11)27-28-26-15/h1-7,9H,8,10H2,(H,26,27,28)(H3,21,22,24,25)
InChIKeyULXHPOXDMYPTPE-UHFFFAOYSA-N
XLogP2.19
TPSA134.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(3H-benzimidazol-5-yl)ethanone
CID 158280140
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
4-N-[3-(2-phenylethynyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine
CID 153246984
acetic acid;4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine
CID 159350664
5-[(2-aminopyrimidin-4-yl)amino]isoindole-1,3-dione
CID 80760234
4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine
CID 159350665
4-N-[4-(pyridin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 174921115
4-N-(3-chloro-2H-indazol-5-yl)pyrimidine-2,4-diamine
CID 59024384
[4-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-3-yl]phenyl]methanol
CID 59024180
4-N-[4-(2-aminoethyl)phenyl]pyrimidine-2,4-diamine
CID 58393152
4-N-(4-amino-3-methylphenyl)pyrimidine-2,4-diamine
CID 143557696

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(2H-benzotriazol-5-yl)ethanone?
The IUPAC name of 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(2H-benzotriazol-5-yl)ethanone (CID 161128822) is 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(2H-benzotriazol-5-yl)ethanone.
What is the SMILES notation for 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(2H-benzotriazol-5-yl)ethanone?
The canonical SMILES for 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(2H-benzotriazol-5-yl)ethanone is Nc1nccc(Nc2ccc3c(c2)C(C(=O)Cc2ccc4n[nH]nc4c2)=NC3)n1.
What is the InChIKey of 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(2H-benzotriazol-5-yl)ethanone?
The InChIKey is ULXHPOXDMYPTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8O/c21-20-22-6-5-18(25-20)24-13-3-2-12-10-23-19(14(12)9-13)17(29)8-11-1-4-15-16(7-11)27-28-26-15/h1-7,9H,8,10H2,(H,26,27,28)(H3,21,22,24,25).
What are the key properties of 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(2H-benzotriazol-5-yl)ethanone?
1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(2H-benzotriazol-5-yl)ethanone has a molecular weight of 384.40 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(2H-benzotriazol-5-yl)ethanone is sourced from PubChem (CID 161128822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).