[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-cyclopentylmethanone

C21H22FN5O — CID 164844411

IUPAC[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-cyclopentylmethanone
SMILESNc1nn(C(=O)C2CCCC2)c2nc(Nc3cccc4c3CCC4)c(F)cc12
InChIInChI=1S/C21H22FN5O/c22-16-11-15-18(23)26-27(21(28)13-5-1-2-6-13)20(15)25-19(16)24-17-10-4-8-12-7-3-9-14(12)17/h4,8,10-11,13H,1-3,5-7,9H2,(H2,23,26)(H,24,25)
InChIKeyARXXMFIXBXQTIA-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.22
Rot. Bonds3

About [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-cyclopentylmethanone

[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-cyclopentylmethanone (PubChem CID 164844411) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-cyclopentylmethanone
PubChem CID164844411
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-cyclopentylmethanone
SMILESNc1nn(C(=O)C2CCCC2)c2nc(Nc3cccc4c3CCC4)c(F)cc12
InChIInChI=1S/C21H22FN5O/c22-16-11-15-18(23)26-27(21(28)13-5-1-2-6-13)20(15)25-19(16)24-17-10-4-8-12-7-3-9-14(12)17/h4,8,10-11,13H,1-3,5-7,9H2,(H2,23,26)(H,24,25)
InChIKeyARXXMFIXBXQTIA-UHFFFAOYSA-N
XLogP4.22
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-cyclopentylmethanone?
The IUPAC name of [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-cyclopentylmethanone (CID 164844411) is [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-cyclopentylmethanone is Nc1nn(C(=O)C2CCCC2)c2nc(Nc3cccc4c3CCC4)c(F)cc12.
What is the InChIKey of [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-cyclopentylmethanone?
The InChIKey is ARXXMFIXBXQTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c22-16-11-15-18(23)26-27(21(28)13-5-1-2-6-13)20(15)25-19(16)24-17-10-4-8-12-7-3-9-14(12)17/h4,8,10-11,13H,1-3,5-7,9H2,(H2,23,26)(H,24,25).
What are the key properties of [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-cyclopentylmethanone?
[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-cyclopentylmethanone has a molecular weight of 379.44 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 164844411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).