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

C22H24FN7O — CID 155104333

IUPAC3-[[3-cyclopropyl-5-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Nc2cc(NC[C@@H]3CCNC[C@H]3O)nc3c(C4CC4)cnn23)c1
InChIInChI=1S/C22H24FN7O/c23-16-5-13(9-24)6-17(7-16)28-21-8-20(26-10-15-3-4-25-12-19(15)31)29-22-18(14-1-2-14)11-27-30(21)22/h5-8,11,14-15,19,25,28,31H,1-4,10,12H2,(H,26,29)/t15-,19+/m0/s1
InChIKeyLNYJVQCLGQALIR-HNAYVOBHSA-N
MW421.48 g/mol
LogP2.74
Rot. Bonds6

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

3-[[3-cyclopropyl-5-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile (PubChem CID 155104333) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-[[3-cyclopropyl-5-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[3-cyclopropyl-5-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile
PubChem CID155104333
Molecular FormulaC22H24FN7O
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC Name3-[[3-cyclopropyl-5-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Nc2cc(NC[C@@H]3CCNC[C@H]3O)nc3c(C4CC4)cnn23)c1
InChIInChI=1S/C22H24FN7O/c23-16-5-13(9-24)6-17(7-16)28-21-8-20(26-10-15-3-4-25-12-19(15)31)29-22-18(14-1-2-14)11-27-30(21)22/h5-8,11,14-15,19,25,28,31H,1-4,10,12H2,(H,26,29)/t15-,19+/m0/s1
InChIKeyLNYJVQCLGQALIR-HNAYVOBHSA-N
XLogP2.74
TPSA110.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyclopropyl-5-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile?
The IUPAC name of 3-[[3-cyclopropyl-5-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile (CID 155104333) is 3-[[3-cyclopropyl-5-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[3-cyclopropyl-5-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[3-cyclopropyl-5-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile is N#Cc1cc(F)cc(Nc2cc(NC[C@@H]3CCNC[C@H]3O)nc3c(C4CC4)cnn23)c1.
What is the InChIKey of 3-[[3-cyclopropyl-5-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile?
The InChIKey is LNYJVQCLGQALIR-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H24FN7O/c23-16-5-13(9-24)6-17(7-16)28-21-8-20(26-10-15-3-4-25-12-19(15)31)29-22-18(14-1-2-14)11-27-30(21)22/h5-8,11,14-15,19,25,28,31H,1-4,10,12H2,(H,26,29)/t15-,19+/m0/s1.
What are the key properties of 3-[[3-cyclopropyl-5-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile?
3-[[3-cyclopropyl-5-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile has a molecular weight of 421.48 g/mol, XLogP of 2.74, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyclopropyl-5-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile is sourced from PubChem (CID 155104333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).