4-[4-amino-7-(1-cyanopyrrolidin-3-yl)pyrrolo[3,2-d]pyrimidin-5-yl]benzamide

C18H17N7O — CID 145011106

IUPAC4-[4-amino-7-(1-cyanopyrrolidin-3-yl)pyrrolo[3,2-d]pyrimidin-5-yl]benzamide
SMILESN#CN1CCC(c2cn(-c3ccc(C(N)=O)cc3)c3c(N)ncnc23)C1
InChIInChI=1S/C18H17N7O/c19-9-24-6-5-12(7-24)14-8-25(16-15(14)22-10-23-17(16)20)13-3-1-11(2-4-13)18(21)26/h1-4,8,10,12H,5-7H2,(H2,21,26)(H2,20,22,23)
InChIKeyQDYCCMDEJUAKOW-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.37
Rot. Bonds3

About 4-[4-amino-7-(1-cyanopyrrolidin-3-yl)pyrrolo[3,2-d]pyrimidin-5-yl]benzamide

4-[4-amino-7-(1-cyanopyrrolidin-3-yl)pyrrolo[3,2-d]pyrimidin-5-yl]benzamide (PubChem CID 145011106) has the molecular formula C18H17N7O and a molecular weight of 347.38 g/mol. Its IUPAC name is 4-[4-amino-7-(1-cyanopyrrolidin-3-yl)pyrrolo[3,2-d]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name4-[4-amino-7-(1-cyanopyrrolidin-3-yl)pyrrolo[3,2-d]pyrimidin-5-yl]benzamide
PubChem CID145011106
Molecular FormulaC18H17N7O
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name4-[4-amino-7-(1-cyanopyrrolidin-3-yl)pyrrolo[3,2-d]pyrimidin-5-yl]benzamide
SMILESN#CN1CCC(c2cn(-c3ccc(C(N)=O)cc3)c3c(N)ncnc23)C1
InChIInChI=1S/C18H17N7O/c19-9-24-6-5-12(7-24)14-8-25(16-15(14)22-10-23-17(16)20)13-3-1-11(2-4-13)18(21)26/h1-4,8,10,12H,5-7H2,(H2,21,26)(H2,20,22,23)
InChIKeyQDYCCMDEJUAKOW-UHFFFAOYSA-N
XLogP1.37
TPSA126.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-(1-cyanopyrrolidin-3-yl)pyrrolo[3,2-d]pyrimidin-5-yl]benzamide?
The IUPAC name of 4-[4-amino-7-(1-cyanopyrrolidin-3-yl)pyrrolo[3,2-d]pyrimidin-5-yl]benzamide (CID 145011106) is 4-[4-amino-7-(1-cyanopyrrolidin-3-yl)pyrrolo[3,2-d]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 4-[4-amino-7-(1-cyanopyrrolidin-3-yl)pyrrolo[3,2-d]pyrimidin-5-yl]benzamide?
The canonical SMILES for 4-[4-amino-7-(1-cyanopyrrolidin-3-yl)pyrrolo[3,2-d]pyrimidin-5-yl]benzamide is N#CN1CCC(c2cn(-c3ccc(C(N)=O)cc3)c3c(N)ncnc23)C1.
What is the InChIKey of 4-[4-amino-7-(1-cyanopyrrolidin-3-yl)pyrrolo[3,2-d]pyrimidin-5-yl]benzamide?
The InChIKey is QDYCCMDEJUAKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O/c19-9-24-6-5-12(7-24)14-8-25(16-15(14)22-10-23-17(16)20)13-3-1-11(2-4-13)18(21)26/h1-4,8,10,12H,5-7H2,(H2,21,26)(H2,20,22,23).
What are the key properties of 4-[4-amino-7-(1-cyanopyrrolidin-3-yl)pyrrolo[3,2-d]pyrimidin-5-yl]benzamide?
4-[4-amino-7-(1-cyanopyrrolidin-3-yl)pyrrolo[3,2-d]pyrimidin-5-yl]benzamide has a molecular weight of 347.38 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-7-(1-cyanopyrrolidin-3-yl)pyrrolo[3,2-d]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 145011106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).