4-[[4-amino-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzonitrile

C15H13N7O — CID 127053606

IUPAC4-[[4-amino-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(N)cc(-n3ccc(CO)n3)n2)cc1
InChIInChI=1S/C15H13N7O/c16-8-10-1-3-11(4-2-10)18-15-19-13(17)7-14(20-15)22-6-5-12(9-23)21-22/h1-7,23H,9H2,(H3,17,18,19,20)
InChIKeyNMBKNACBCUDEER-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.35
Rot. Bonds4

About 4-[[4-amino-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzonitrile

4-[[4-amino-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 127053606) has the molecular formula C15H13N7O and a molecular weight of 307.32 g/mol. Its IUPAC name is 4-[[4-amino-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID127053606
Molecular FormulaC15H13N7O
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name4-[[4-amino-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(N)cc(-n3ccc(CO)n3)n2)cc1
InChIInChI=1S/C15H13N7O/c16-8-10-1-3-11(4-2-10)18-15-19-13(17)7-14(20-15)22-6-5-12(9-23)21-22/h1-7,23H,9H2,(H3,17,18,19,20)
InChIKeyNMBKNACBCUDEER-UHFFFAOYSA-N
XLogP1.35
TPSA125.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzonitrile (CID 127053606) is 4-[[4-amino-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nc(N)cc(-n3ccc(CO)n3)n2)cc1.
What is the InChIKey of 4-[[4-amino-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is NMBKNACBCUDEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O/c16-8-10-1-3-11(4-2-10)18-15-19-13(17)7-14(20-15)22-6-5-12(9-23)21-22/h1-7,23H,9H2,(H3,17,18,19,20).
What are the key properties of 4-[[4-amino-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-amino-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 307.32 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 127053606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).