1-[2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol

C26H29FN6O3 — CID 11627337

IUPAC1-[2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol
SMILESCc1cc(Nc2ncnc3[nH]nc(OCCN4CCC(O)CC4)c23)ccc1OCc1cccc(F)c1
InChIInChI=1S/C26H29FN6O3/c1-17-13-20(5-6-22(17)36-15-18-3-2-4-19(27)14-18)30-24-23-25(29-16-28-24)31-32-26(23)35-12-11-33-9-7-21(34)8-10-33/h2-6,13-14,16,21,34H,7-12,15H2,1H3,(H2,28,29,30,31,32)
InChIKeyRVSMZHTVMMGSFY-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.96
Rot. Bonds9

About 1-[2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol

1-[2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol (PubChem CID 11627337) has the molecular formula C26H29FN6O3 and a molecular weight of 492.56 g/mol. Its IUPAC name is 1-[2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol
PubChem CID11627337
Molecular FormulaC26H29FN6O3
Molecular Weight492.56 g/mol
Exact Mass492.23
IUPAC Name1-[2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol
SMILESCc1cc(Nc2ncnc3[nH]nc(OCCN4CCC(O)CC4)c23)ccc1OCc1cccc(F)c1
InChIInChI=1S/C26H29FN6O3/c1-17-13-20(5-6-22(17)36-15-18-3-2-4-19(27)14-18)30-24-23-25(29-16-28-24)31-32-26(23)35-12-11-33-9-7-21(34)8-10-33/h2-6,13-14,16,21,34H,7-12,15H2,1H3,(H2,28,29,30,31,32)
InChIKeyRVSMZHTVMMGSFY-UHFFFAOYSA-N
XLogP3.96
TPSA108.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol?
The IUPAC name of 1-[2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol (CID 11627337) is 1-[2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol?
The canonical SMILES for 1-[2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol is Cc1cc(Nc2ncnc3[nH]nc(OCCN4CCC(O)CC4)c23)ccc1OCc1cccc(F)c1.
What is the InChIKey of 1-[2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol?
The InChIKey is RVSMZHTVMMGSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O3/c1-17-13-20(5-6-22(17)36-15-18-3-2-4-19(27)14-18)30-24-23-25(29-16-28-24)31-32-26(23)35-12-11-33-9-7-21(34)8-10-33/h2-6,13-14,16,21,34H,7-12,15H2,1H3,(H2,28,29,30,31,32).
What are the key properties of 1-[2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol?
1-[2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol has a molecular weight of 492.56 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol is sourced from PubChem (CID 11627337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).