3-[[3-cyclopropyl-5-[(1-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzonitrile

C22H25N7O — CID 155104170

IUPAC3-[[3-cyclopropyl-5-[(1-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(NCC3CCN(O)CC3)nc3c(C4CC4)cnn23)c1
InChIInChI=1S/C22H25N7O/c23-12-16-2-1-3-18(10-16)26-21-11-20(24-13-15-6-8-28(30)9-7-15)27-22-19(17-4-5-17)14-25-29(21)22/h1-3,10-11,14-15,17,26,30H,4-9,13H2,(H,24,27)
InChIKeyFHZXMUYHMKQYHI-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.74
Rot. Bonds6

About 3-[[3-cyclopropyl-5-[(1-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzonitrile

3-[[3-cyclopropyl-5-[(1-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzonitrile (PubChem CID 155104170) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 3-[[3-cyclopropyl-5-[(1-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[3-cyclopropyl-5-[(1-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzonitrile
PubChem CID155104170
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name3-[[3-cyclopropyl-5-[(1-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(NCC3CCN(O)CC3)nc3c(C4CC4)cnn23)c1
InChIInChI=1S/C22H25N7O/c23-12-16-2-1-3-18(10-16)26-21-11-20(24-13-15-6-8-28(30)9-7-15)27-22-19(17-4-5-17)14-25-29(21)22/h1-3,10-11,14-15,17,26,30H,4-9,13H2,(H,24,27)
InChIKeyFHZXMUYHMKQYHI-UHFFFAOYSA-N
XLogP3.74
TPSA101.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyclopropyl-5-[(1-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzonitrile?
The IUPAC name of 3-[[3-cyclopropyl-5-[(1-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzonitrile (CID 155104170) is 3-[[3-cyclopropyl-5-[(1-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[3-cyclopropyl-5-[(1-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzonitrile?
The canonical SMILES for 3-[[3-cyclopropyl-5-[(1-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzonitrile is N#Cc1cccc(Nc2cc(NCC3CCN(O)CC3)nc3c(C4CC4)cnn23)c1.
What is the InChIKey of 3-[[3-cyclopropyl-5-[(1-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzonitrile?
The InChIKey is FHZXMUYHMKQYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c23-12-16-2-1-3-18(10-16)26-21-11-20(24-13-15-6-8-28(30)9-7-15)27-22-19(17-4-5-17)14-25-29(21)22/h1-3,10-11,14-15,17,26,30H,4-9,13H2,(H,24,27).
What are the key properties of 3-[[3-cyclopropyl-5-[(1-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzonitrile?
3-[[3-cyclopropyl-5-[(1-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzonitrile has a molecular weight of 403.49 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyclopropyl-5-[(1-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzonitrile is sourced from PubChem (CID 155104170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).