4-amino-7-(phenylmethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C15H13N5O — CID 510418

IUPAC4-amino-7-(phenylmethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1cn(COCc2ccccc2)c2ncnc(N)c12
InChIInChI=1S/C15H13N5O/c16-6-12-7-20(15-13(12)14(17)18-9-19-15)10-21-8-11-4-2-1-3-5-11/h1-5,7,9H,8,10H2,(H2,17,18,19)
InChIKeyCYHDBQNCWITTLR-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.06
Rot. Bonds4

About 4-amino-7-(phenylmethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-amino-7-(phenylmethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 510418) has the molecular formula C15H13N5O and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-amino-7-(phenylmethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-7-(phenylmethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID510418
Molecular FormulaC15H13N5O
Molecular Weight279.30 g/mol
Exact Mass279.11
IUPAC Name4-amino-7-(phenylmethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1cn(COCc2ccccc2)c2ncnc(N)c12
InChIInChI=1S/C15H13N5O/c16-6-12-7-20(15-13(12)14(17)18-9-19-15)10-21-8-11-4-2-1-3-5-11/h1-5,7,9H,8,10H2,(H2,17,18,19)
InChIKeyCYHDBQNCWITTLR-UHFFFAOYSA-N
XLogP2.06
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-(phenylmethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-7-(phenylmethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 510418) is 4-amino-7-(phenylmethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-7-(phenylmethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-7-(phenylmethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is N#Cc1cn(COCc2ccccc2)c2ncnc(N)c12.
What is the InChIKey of 4-amino-7-(phenylmethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is CYHDBQNCWITTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O/c16-6-12-7-20(15-13(12)14(17)18-9-19-15)10-21-8-11-4-2-1-3-5-11/h1-5,7,9H,8,10H2,(H2,17,18,19).
What are the key properties of 4-amino-7-(phenylmethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-amino-7-(phenylmethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 279.30 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-(phenylmethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 510418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).