N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-piperazin-1-ylethoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C23H25ClN8O2 — CID 11518627

IUPACN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-piperazin-1-ylethoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESClc1cc(Nc2ncnc3[nH]nc(OCCN4CCNCC4)c23)ccc1OCc1ccccn1
InChIInChI=1S/C23H25ClN8O2/c24-18-13-16(4-5-19(18)34-14-17-3-1-2-6-26-17)29-21-20-22(28-15-27-21)30-31-23(20)33-12-11-32-9-7-25-8-10-32/h1-6,13,15,25H,7-12,14H2,(H2,27,28,29,30,31)
InChIKeyCAZQZPUZMIOJCR-UHFFFAOYSA-N
MW480.96 g/mol
LogP3.01
Rot. Bonds9

About N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-piperazin-1-ylethoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-amine

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-piperazin-1-ylethoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 11518627) has the molecular formula C23H25ClN8O2 and a molecular weight of 480.96 g/mol. Its IUPAC name is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-piperazin-1-ylethoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-piperazin-1-ylethoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID11518627
Molecular FormulaC23H25ClN8O2
Molecular Weight480.96 g/mol
Exact Mass480.18
IUPAC NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-piperazin-1-ylethoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESClc1cc(Nc2ncnc3[nH]nc(OCCN4CCNCC4)c23)ccc1OCc1ccccn1
InChIInChI=1S/C23H25ClN8O2/c24-18-13-16(4-5-19(18)34-14-17-3-1-2-6-26-17)29-21-20-22(28-15-27-21)30-31-23(20)33-12-11-32-9-7-25-8-10-32/h1-6,13,15,25H,7-12,14H2,(H2,27,28,29,30,31)
InChIKeyCAZQZPUZMIOJCR-UHFFFAOYSA-N
XLogP3.01
TPSA113.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-piperazin-1-ylethoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-piperazin-1-ylethoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 11518627) is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-piperazin-1-ylethoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-piperazin-1-ylethoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-piperazin-1-ylethoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-amine is Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCNCC4)c23)ccc1OCc1ccccn1.
What is the InChIKey of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-piperazin-1-ylethoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is CAZQZPUZMIOJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN8O2/c24-18-13-16(4-5-19(18)34-14-17-3-1-2-6-26-17)29-21-20-22(28-15-27-21)30-31-23(20)33-12-11-32-9-7-25-8-10-32/h1-6,13,15,25H,7-12,14H2,(H2,27,28,29,30,31).
What are the key properties of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-piperazin-1-ylethoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-piperazin-1-ylethoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 480.96 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-piperazin-1-ylethoxy)-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11518627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).