1-[4-[6-[(1-amino-3H-isoindol-5-yl)amino]-5-hydroxypyrimidin-4-yl]phenyl]ethanone

C20H17N5O2 — CID 67889967

IUPAC1-[4-[6-[(1-amino-3H-isoindol-5-yl)amino]-5-hydroxypyrimidin-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ncnc(Nc3ccc4c(c3)CN=C4N)c2O)cc1
InChIInChI=1S/C20H17N5O2/c1-11(26)12-2-4-13(5-3-12)17-18(27)20(24-10-23-17)25-15-6-7-16-14(8-15)9-22-19(16)21/h2-8,10,27H,9H2,1H3,(H2,21,22)(H,23,24,25)
InChIKeyKPZRILFWHAVGJY-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.01
Rot. Bonds4

About 1-[4-[6-[(1-amino-3H-isoindol-5-yl)amino]-5-hydroxypyrimidin-4-yl]phenyl]ethanone

1-[4-[6-[(1-amino-3H-isoindol-5-yl)amino]-5-hydroxypyrimidin-4-yl]phenyl]ethanone (PubChem CID 67889967) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-[4-[6-[(1-amino-3H-isoindol-5-yl)amino]-5-hydroxypyrimidin-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[(1-amino-3H-isoindol-5-yl)amino]-5-hydroxypyrimidin-4-yl]phenyl]ethanone
PubChem CID67889967
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name1-[4-[6-[(1-amino-3H-isoindol-5-yl)amino]-5-hydroxypyrimidin-4-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ncnc(Nc3ccc4c(c3)CN=C4N)c2O)cc1
InChIInChI=1S/C20H17N5O2/c1-11(26)12-2-4-13(5-3-12)17-18(27)20(24-10-23-17)25-15-6-7-16-14(8-15)9-22-19(16)21/h2-8,10,27H,9H2,1H3,(H2,21,22)(H,23,24,25)
InChIKeyKPZRILFWHAVGJY-UHFFFAOYSA-N
XLogP3.01
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(1-amino-3H-isoindol-5-yl)amino]-5-hydroxypyrimidin-4-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[6-[(1-amino-3H-isoindol-5-yl)amino]-5-hydroxypyrimidin-4-yl]phenyl]ethanone (CID 67889967) is 1-[4-[6-[(1-amino-3H-isoindol-5-yl)amino]-5-hydroxypyrimidin-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[6-[(1-amino-3H-isoindol-5-yl)amino]-5-hydroxypyrimidin-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[6-[(1-amino-3H-isoindol-5-yl)amino]-5-hydroxypyrimidin-4-yl]phenyl]ethanone is CC(=O)c1ccc(-c2ncnc(Nc3ccc4c(c3)CN=C4N)c2O)cc1.
What is the InChIKey of 1-[4-[6-[(1-amino-3H-isoindol-5-yl)amino]-5-hydroxypyrimidin-4-yl]phenyl]ethanone?
The InChIKey is KPZRILFWHAVGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-11(26)12-2-4-13(5-3-12)17-18(27)20(24-10-23-17)25-15-6-7-16-14(8-15)9-22-19(16)21/h2-8,10,27H,9H2,1H3,(H2,21,22)(H,23,24,25).
What are the key properties of 1-[4-[6-[(1-amino-3H-isoindol-5-yl)amino]-5-hydroxypyrimidin-4-yl]phenyl]ethanone?
1-[4-[6-[(1-amino-3H-isoindol-5-yl)amino]-5-hydroxypyrimidin-4-yl]phenyl]ethanone has a molecular weight of 359.39 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[(1-amino-3H-isoindol-5-yl)amino]-5-hydroxypyrimidin-4-yl]phenyl]ethanone is sourced from PubChem (CID 67889967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).