acetic acid;1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-phenylethanone

C22H21N5O3 — CID 158561044

IUPACacetic acid;1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-phenylethanone
SMILESCC(=O)O.Nc1nccc(Nc2ccc3c(c2)C(C(=O)Cc2ccccc2)=NC3)n1
InChIInChI=1S/C20H17N5O.C2H4O2/c21-20-22-9-8-18(25-20)24-15-7-6-14-12-23-19(16(14)11-15)17(26)10-13-4-2-1-3-5-13;1-2(3)4/h1-9,11H,10,12H2,(H3,21,22,24,25);1H3,(H,3,4)
InChIKeyATFIMXZULLXAHU-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.01
Rot. Bonds5

About acetic acid;1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-phenylethanone

acetic acid;1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-phenylethanone (PubChem CID 158561044) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is acetic acid;1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Nameacetic acid;1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-phenylethanone
PubChem CID158561044
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Nameacetic acid;1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-phenylethanone
SMILESCC(=O)O.Nc1nccc(Nc2ccc3c(c2)C(C(=O)Cc2ccccc2)=NC3)n1
InChIInChI=1S/C20H17N5O.C2H4O2/c21-20-22-9-8-18(25-20)24-15-7-6-14-12-23-19(16(14)11-15)17(26)10-13-4-2-1-3-5-13;1-2(3)4/h1-9,11H,10,12H2,(H3,21,22,24,25);1H3,(H,3,4)
InChIKeyATFIMXZULLXAHU-UHFFFAOYSA-N
XLogP3.01
TPSA130.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze acetic acid;1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-phenylethanone with MolForge

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Related Compounds

1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(2H-benzotriazol-5-yl)ethanone
CID 161128822
1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(3H-benzimidazol-5-yl)ethanone
CID 158280140
1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(oxan-4-yl)ethanone
CID 159039793
acetic acid;4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine
CID 159350664
4-N-[3-(2-phenylethynyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine
CID 153246984
4-N-[3-[3-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine
CID 159350665
acetic acid;4-N-[7-[3-(methylsulfonylmethyl)phenyl]-1H-isoindol-5-yl]pyrimidine-2,4-diamine
CID 159948025
acetic acid;4-N-[7-(4-methylphenyl)-1H-isoindol-5-yl]pyrimidine-2,4-diamine
CID 157240750
acetic acid;N-[3-[5-[(2-aminopyrimidin-4-yl)amino]-1H-indazol-7-yl]phenyl]methanesulfonamide
CID 158792994
5-[(2-aminopyrimidin-4-yl)amino]isoindole-1,3-dione
CID 80760234
4-N-(4-amino-3-methylphenyl)pyrimidine-2,4-diamine
CID 143557696
acetic acid;5-[(2-aminopyrimidin-4-yl)amino]-N-(1-benzothiophen-3-ylmethyl)-1H-indazole-3-carboxamide
CID 160602526

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-phenylethanone?
The IUPAC name of acetic acid;1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-phenylethanone (CID 158561044) is acetic acid;1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-phenylethanone.
What is the SMILES notation for acetic acid;1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-phenylethanone?
The canonical SMILES for acetic acid;1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-phenylethanone is CC(=O)O.Nc1nccc(Nc2ccc3c(c2)C(C(=O)Cc2ccccc2)=NC3)n1.
What is the InChIKey of acetic acid;1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-phenylethanone?
The InChIKey is ATFIMXZULLXAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O.C2H4O2/c21-20-22-9-8-18(25-20)24-15-7-6-14-12-23-19(16(14)11-15)17(26)10-13-4-2-1-3-5-13;1-2(3)4/h1-9,11H,10,12H2,(H3,21,22,24,25);1H3,(H,3,4).
What are the key properties of acetic acid;1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-phenylethanone?
acetic acid;1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-phenylethanone has a molecular weight of 403.44 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-phenylethanone is sourced from PubChem (CID 158561044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).