2-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]benzonitrile

C14H11N7 — CID 155568229

IUPAC2-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1ccnc(Nc2cn[nH]c2)n1
InChIInChI=1S/C14H11N7/c15-7-10-3-1-2-4-12(10)20-13-5-6-16-14(21-13)19-11-8-17-18-9-11/h1-6,8-9H,(H,17,18)(H2,16,19,20,21)
InChIKeyXNTQFPZAWDZKSE-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.56
Rot. Bonds4

About 2-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]benzonitrile

2-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 155568229) has the molecular formula C14H11N7 and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID155568229
Molecular FormulaC14H11N7
Molecular Weight277.29 g/mol
Exact Mass277.11
IUPAC Name2-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1ccnc(Nc2cn[nH]c2)n1
InChIInChI=1S/C14H11N7/c15-7-10-3-1-2-4-12(10)20-13-5-6-16-14(21-13)19-11-8-17-18-9-11/h1-6,8-9H,(H,17,18)(H2,16,19,20,21)
InChIKeyXNTQFPZAWDZKSE-UHFFFAOYSA-N
XLogP2.56
TPSA102.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]benzonitrile (CID 155568229) is 2-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]benzonitrile is N#Cc1ccccc1Nc1ccnc(Nc2cn[nH]c2)n1.
What is the InChIKey of 2-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is XNTQFPZAWDZKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N7/c15-7-10-3-1-2-4-12(10)20-13-5-6-16-14(21-13)19-11-8-17-18-9-11/h1-6,8-9H,(H,17,18)(H2,16,19,20,21).
What are the key properties of 2-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]benzonitrile?
2-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 277.29 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 155568229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).