3-[4-amino-1-[[2-(2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol

C26H21FN6O — CID 58515110

IUPAC3-[4-amino-1-[[2-(2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESNc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1cc2c(nc1-c1ccccc1F)CCC2
InChIInChI=1S/C26H21FN6O/c27-20-9-2-1-8-19(20)23-17(11-15-5-4-10-21(15)31-23)13-33-26-22(25(28)29-14-30-26)24(32-33)16-6-3-7-18(34)12-16/h1-3,6-9,11-12,14,34H,4-5,10,13H2,(H2,28,29,30)
InChIKeyUHQSENGKBAFNQE-UHFFFAOYSA-N
MW452.49 g/mol
LogP4.52
Rot. Bonds4

About 3-[4-amino-1-[[2-(2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol

3-[4-amino-1-[[2-(2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (PubChem CID 58515110) has the molecular formula C26H21FN6O and a molecular weight of 452.49 g/mol. Its IUPAC name is 3-[4-amino-1-[[2-(2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.

Molecular Properties

Compound Name3-[4-amino-1-[[2-(2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
PubChem CID58515110
Molecular FormulaC26H21FN6O
Molecular Weight452.49 g/mol
Exact Mass452.18
IUPAC Name3-[4-amino-1-[[2-(2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
SMILESNc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1cc2c(nc1-c1ccccc1F)CCC2
InChIInChI=1S/C26H21FN6O/c27-20-9-2-1-8-19(20)23-17(11-15-5-4-10-21(15)31-23)13-33-26-22(25(28)29-14-30-26)24(32-33)16-6-3-7-18(34)12-16/h1-3,6-9,11-12,14,34H,4-5,10,13H2,(H2,28,29,30)
InChIKeyUHQSENGKBAFNQE-UHFFFAOYSA-N
XLogP4.52
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[2-(2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The IUPAC name of 3-[4-amino-1-[[2-(2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol (CID 58515110) is 3-[4-amino-1-[[2-(2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol.
What is the SMILES notation for 3-[4-amino-1-[[2-(2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The canonical SMILES for 3-[4-amino-1-[[2-(2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is Nc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1cc2c(nc1-c1ccccc1F)CCC2.
What is the InChIKey of 3-[4-amino-1-[[2-(2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
The InChIKey is UHQSENGKBAFNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O/c27-20-9-2-1-8-19(20)23-17(11-15-5-4-10-21(15)31-23)13-33-26-22(25(28)29-14-30-26)24(32-33)16-6-3-7-18(34)12-16/h1-3,6-9,11-12,14,34H,4-5,10,13H2,(H2,28,29,30).
What are the key properties of 3-[4-amino-1-[[2-(2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol?
3-[4-amino-1-[[2-(2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol has a molecular weight of 452.49 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[2-(2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol is sourced from PubChem (CID 58515110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).