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

C25H28ClN7O3 — CID 11547991

IUPAC1-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperidin-4-ol
SMILESOC1CCN(CCCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIInChI=1S/C25H28ClN7O3/c26-20-14-17(5-6-21(20)36-15-18-4-1-2-9-27-18)30-23-22-24(29-16-28-23)31-32-25(22)35-13-3-10-33-11-7-19(34)8-12-33/h1-2,4-6,9,14,16,19,34H,3,7-8,10-13,15H2,(H2,28,29,30,31,32)
InChIKeyYJELZTGEMAQGHU-UHFFFAOYSA-N
MW510.00 g/mol
LogP3.95
Rot. Bonds10

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

1-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperidin-4-ol (PubChem CID 11547991) has the molecular formula C25H28ClN7O3 and a molecular weight of 510.00 g/mol. Its IUPAC name is 1-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperidin-4-ol
PubChem CID11547991
Molecular FormulaC25H28ClN7O3
Molecular Weight510.00 g/mol
Exact Mass509.19
IUPAC Name1-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperidin-4-ol
SMILESOC1CCN(CCCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIInChI=1S/C25H28ClN7O3/c26-20-14-17(5-6-21(20)36-15-18-4-1-2-9-27-18)30-23-22-24(29-16-28-23)31-32-25(22)35-13-3-10-33-11-7-19(34)8-12-33/h1-2,4-6,9,14,16,19,34H,3,7-8,10-13,15H2,(H2,28,29,30,31,32)
InChIKeyYJELZTGEMAQGHU-UHFFFAOYSA-N
XLogP3.95
TPSA121.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.00
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperidin-4-ol?
The IUPAC name of 1-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperidin-4-ol (CID 11547991) is 1-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperidin-4-ol.
What is the SMILES notation for 1-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperidin-4-ol?
The canonical SMILES for 1-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperidin-4-ol is OC1CCN(CCCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1.
What is the InChIKey of 1-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperidin-4-ol?
The InChIKey is YJELZTGEMAQGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O3/c26-20-14-17(5-6-21(20)36-15-18-4-1-2-9-27-18)30-23-22-24(29-16-28-23)31-32-25(22)35-13-3-10-33-11-7-19(34)8-12-33/h1-2,4-6,9,14,16,19,34H,3,7-8,10-13,15H2,(H2,28,29,30,31,32).
What are the key properties of 1-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperidin-4-ol?
1-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperidin-4-ol has a molecular weight of 510.00 g/mol, XLogP of 3.95, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxy]propyl]piperidin-4-ol is sourced from PubChem (CID 11547991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).