1-[2-[[4-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol

C24H26FN7O3 — CID 11670167

IUPAC1-[2-[[4-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol
SMILESCc1ccc(Oc2ccc(Nc3ncnc4[nH]nc(OCCN5CCC(O)CC5)c34)cc2F)cn1
InChIInChI=1S/C24H26FN7O3/c1-15-2-4-18(13-26-15)35-20-5-3-16(12-19(20)25)29-22-21-23(28-14-27-22)30-31-24(21)34-11-10-32-8-6-17(33)7-9-32/h2-5,12-14,17,33H,6-11H2,1H3,(H2,27,28,29,30,31)
InChIKeyKOBKLBFNTIJTTR-UHFFFAOYSA-N
MW479.52 g/mol
LogP3.57
Rot. Bonds8

About 1-[2-[[4-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol

1-[2-[[4-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol (PubChem CID 11670167) has the molecular formula C24H26FN7O3 and a molecular weight of 479.52 g/mol. Its IUPAC name is 1-[2-[[4-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[[4-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol
PubChem CID11670167
Molecular FormulaC24H26FN7O3
Molecular Weight479.52 g/mol
Exact Mass479.21
IUPAC Name1-[2-[[4-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol
SMILESCc1ccc(Oc2ccc(Nc3ncnc4[nH]nc(OCCN5CCC(O)CC5)c34)cc2F)cn1
InChIInChI=1S/C24H26FN7O3/c1-15-2-4-18(13-26-15)35-20-5-3-16(12-19(20)25)29-22-21-23(28-14-27-22)30-31-24(21)34-11-10-32-8-6-17(33)7-9-32/h2-5,12-14,17,33H,6-11H2,1H3,(H2,27,28,29,30,31)
InChIKeyKOBKLBFNTIJTTR-UHFFFAOYSA-N
XLogP3.57
TPSA121.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol?
The IUPAC name of 1-[2-[[4-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol (CID 11670167) is 1-[2-[[4-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-[[4-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol?
The canonical SMILES for 1-[2-[[4-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol is Cc1ccc(Oc2ccc(Nc3ncnc4[nH]nc(OCCN5CCC(O)CC5)c34)cc2F)cn1.
What is the InChIKey of 1-[2-[[4-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol?
The InChIKey is KOBKLBFNTIJTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O3/c1-15-2-4-18(13-26-15)35-20-5-3-16(12-19(20)25)29-22-21-23(28-14-27-22)30-31-24(21)34-11-10-32-8-6-17(33)7-9-32/h2-5,12-14,17,33H,6-11H2,1H3,(H2,27,28,29,30,31).
What are the key properties of 1-[2-[[4-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol?
1-[2-[[4-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol has a molecular weight of 479.52 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol is sourced from PubChem (CID 11670167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).