4-[[4-(5-cyano-6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]benzamide

C21H19N7O — CID 78322873

IUPAC4-[[4-(5-cyano-6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]benzamide
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(C(N)=O)cc3)n2)cnc1N1CCCC1
InChIInChI=1S/C21H19N7O/c22-12-15-11-16(13-25-20(15)28-9-1-2-10-28)18-7-8-24-21(27-18)26-17-5-3-14(4-6-17)19(23)29/h3-8,11,13H,1-2,9-10H2,(H2,23,29)(H,24,26,27)
InChIKeyBNIHBJJXGBMYHX-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.85
Rot. Bonds5

About 4-[[4-(5-cyano-6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]benzamide

4-[[4-(5-cyano-6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 78322873) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is 4-[[4-(5-cyano-6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-(5-cyano-6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]benzamide
PubChem CID78322873
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name4-[[4-(5-cyano-6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]benzamide
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(C(N)=O)cc3)n2)cnc1N1CCCC1
InChIInChI=1S/C21H19N7O/c22-12-15-11-16(13-25-20(15)28-9-1-2-10-28)18-7-8-24-21(27-18)26-17-5-3-14(4-6-17)19(23)29/h3-8,11,13H,1-2,9-10H2,(H2,23,29)(H,24,26,27)
InChIKeyBNIHBJJXGBMYHX-UHFFFAOYSA-N
XLogP2.85
TPSA120.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-cyano-6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-(5-cyano-6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]benzamide (CID 78322873) is 4-[[4-(5-cyano-6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-(5-cyano-6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-(5-cyano-6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]benzamide is N#Cc1cc(-c2ccnc(Nc3ccc(C(N)=O)cc3)n2)cnc1N1CCCC1.
What is the InChIKey of 4-[[4-(5-cyano-6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is BNIHBJJXGBMYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O/c22-12-15-11-16(13-25-20(15)28-9-1-2-10-28)18-7-8-24-21(27-18)26-17-5-3-14(4-6-17)19(23)29/h3-8,11,13H,1-2,9-10H2,(H2,23,29)(H,24,26,27).
What are the key properties of 4-[[4-(5-cyano-6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]benzamide?
4-[[4-(5-cyano-6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 385.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-cyano-6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 78322873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).