1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol

C24H26ClN7O3 — CID 11698913

IUPAC1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol
SMILESOC1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIInChI=1S/C24H26ClN7O3/c25-19-13-16(4-5-20(19)35-14-17-3-1-2-8-26-17)29-22-21-23(28-15-27-22)30-31-24(21)34-12-11-32-9-6-18(33)7-10-32/h1-5,8,13,15,18,33H,6-7,9-12,14H2,(H2,27,28,29,30,31)
InChIKeyOOWWSELYEWEGFH-UHFFFAOYSA-N
MW495.97 g/mol
LogP3.56
Rot. Bonds9

About 1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol

1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol (PubChem CID 11698913) has the molecular formula C24H26ClN7O3 and a molecular weight of 495.97 g/mol. Its IUPAC name is 1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol
PubChem CID11698913
Molecular FormulaC24H26ClN7O3
Molecular Weight495.97 g/mol
Exact Mass495.18
IUPAC Name1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol
SMILESOC1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIInChI=1S/C24H26ClN7O3/c25-19-13-16(4-5-20(19)35-14-17-3-1-2-8-26-17)29-22-21-23(28-15-27-22)30-31-24(21)34-12-11-32-9-6-18(33)7-10-32/h1-5,8,13,15,18,33H,6-7,9-12,14H2,(H2,27,28,29,30,31)
InChIKeyOOWWSELYEWEGFH-UHFFFAOYSA-N
XLogP3.56
TPSA121.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 53.56
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-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol?
The IUPAC name of 1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol (CID 11698913) is 1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol?
The canonical SMILES for 1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol is OC1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1.
What is the InChIKey of 1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol?
The InChIKey is OOWWSELYEWEGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O3/c25-19-13-16(4-5-20(19)35-14-17-3-1-2-8-26-17)29-22-21-23(28-15-27-22)30-31-24(21)34-12-11-32-9-6-18(33)7-10-32/h1-5,8,13,15,18,33H,6-7,9-12,14H2,(H2,27,28,29,30,31).
What are the key properties of 1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol?
1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol has a molecular weight of 495.97 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]ethyl]piperidin-4-ol is sourced from PubChem (CID 11698913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).