2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenoxy]acetonitrile

C16H14ClN5O2 — CID 118484668

IUPAC2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenoxy]acetonitrile
SMILESCOc1ccc(OCC#N)cc1Cn1ccc2nc(N)nc(Cl)c21
InChIInChI=1S/C16H14ClN5O2/c1-23-13-3-2-11(24-7-5-18)8-10(13)9-22-6-4-12-14(22)15(17)21-16(19)20-12/h2-4,6,8H,7,9H2,1H3,(H2,19,20,21)
InChIKeyOYGGXVCRZKWWPC-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.63
Rot. Bonds5

About 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenoxy]acetonitrile

2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenoxy]acetonitrile (PubChem CID 118484668) has the molecular formula C16H14ClN5O2 and a molecular weight of 343.77 g/mol. Its IUPAC name is 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenoxy]acetonitrile
PubChem CID118484668
Molecular FormulaC16H14ClN5O2
Molecular Weight343.77 g/mol
Exact Mass343.08
IUPAC Name2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenoxy]acetonitrile
SMILESCOc1ccc(OCC#N)cc1Cn1ccc2nc(N)nc(Cl)c21
InChIInChI=1S/C16H14ClN5O2/c1-23-13-3-2-11(24-7-5-18)8-10(13)9-22-6-4-12-14(22)15(17)21-16(19)20-12/h2-4,6,8H,7,9H2,1H3,(H2,19,20,21)
InChIKeyOYGGXVCRZKWWPC-UHFFFAOYSA-N
XLogP2.63
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenoxy]acetonitrile (CID 118484668) is 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenoxy]acetonitrile is COc1ccc(OCC#N)cc1Cn1ccc2nc(N)nc(Cl)c21.
What is the InChIKey of 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenoxy]acetonitrile?
The InChIKey is OYGGXVCRZKWWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O2/c1-23-13-3-2-11(24-7-5-18)8-10(13)9-22-6-4-12-14(22)15(17)21-16(19)20-12/h2-4,6,8H,7,9H2,1H3,(H2,19,20,21).
What are the key properties of 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenoxy]acetonitrile?
2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenoxy]acetonitrile has a molecular weight of 343.77 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 118484668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).