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

C19H21N5O2 — CID 159039793

IUPAC1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(oxan-4-yl)ethanone
SMILESNc1nccc(Nc2ccc3c(c2)C(C(=O)CC2CCOCC2)=NC3)n1
InChIInChI=1S/C19H21N5O2/c20-19-21-6-3-17(24-19)23-14-2-1-13-11-22-18(15(13)10-14)16(25)9-12-4-7-26-8-5-12/h1-3,6,10,12H,4-5,7-9,11H2,(H3,20,21,23,24)
InChIKeyJVXJNIFQJQMRRK-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.49
Rot. Bonds5

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

1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(oxan-4-yl)ethanone (PubChem CID 159039793) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(oxan-4-yl)ethanone
PubChem CID159039793
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(oxan-4-yl)ethanone
SMILESNc1nccc(Nc2ccc3c(c2)C(C(=O)CC2CCOCC2)=NC3)n1
InChIInChI=1S/C19H21N5O2/c20-19-21-6-3-17(24-19)23-14-2-1-13-11-22-18(15(13)10-14)16(25)9-12-4-7-26-8-5-12/h1-3,6,10,12H,4-5,7-9,11H2,(H3,20,21,23,24)
InChIKeyJVXJNIFQJQMRRK-UHFFFAOYSA-N
XLogP2.49
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(oxan-4-yl)ethanone (CID 159039793) is 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(oxan-4-yl)ethanone is Nc1nccc(Nc2ccc3c(c2)C(C(=O)CC2CCOCC2)=NC3)n1.
What is the InChIKey of 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is JVXJNIFQJQMRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c20-19-21-6-3-17(24-19)23-14-2-1-13-11-22-18(15(13)10-14)16(25)9-12-4-7-26-8-5-12/h1-3,6,10,12H,4-5,7-9,11H2,(H3,20,21,23,24).
What are the key properties of 1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(oxan-4-yl)ethanone?
1-[6-[(2-aminopyrimidin-4-yl)amino]-3H-isoindol-1-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 351.41 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 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-(oxan-4-yl)ethanone is sourced from PubChem (CID 159039793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).