1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C27H23ClN8O2 — CID 164520926

IUPAC1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2nn(C(C)c3nn(-c4cccnc4)c4cc(Cl)ccc34)c3ncnc(N)c23)cc1OC
InChIInChI=1S/C27H23ClN8O2/c1-15(24-19-8-7-17(28)12-20(19)36(33-24)18-5-4-10-30-13-18)35-27-23(26(29)31-14-32-27)25(34-35)16-6-9-21(37-2)22(11-16)38-3/h4-15H,1-3H3,(H2,29,31,32)
InChIKeyCFLXOSAUCMSYFH-UHFFFAOYSA-N
MW526.99 g/mol
LogP5.09
Rot. Bonds6

About 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 164520926) has the molecular formula C27H23ClN8O2 and a molecular weight of 526.99 g/mol. Its IUPAC name is 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID164520926
Molecular FormulaC27H23ClN8O2
Molecular Weight526.99 g/mol
Exact Mass526.16
IUPAC Name1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2nn(C(C)c3nn(-c4cccnc4)c4cc(Cl)ccc34)c3ncnc(N)c23)cc1OC
InChIInChI=1S/C27H23ClN8O2/c1-15(24-19-8-7-17(28)12-20(19)36(33-24)18-5-4-10-30-13-18)35-27-23(26(29)31-14-32-27)25(34-35)16-6-9-21(37-2)22(11-16)38-3/h4-15H,1-3H3,(H2,29,31,32)
InChIKeyCFLXOSAUCMSYFH-UHFFFAOYSA-N
XLogP5.09
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.99
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 164520926) is 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(-c2nn(C(C)c3nn(-c4cccnc4)c4cc(Cl)ccc34)c3ncnc(N)c23)cc1OC.
What is the InChIKey of 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CFLXOSAUCMSYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN8O2/c1-15(24-19-8-7-17(28)12-20(19)36(33-24)18-5-4-10-30-13-18)35-27-23(26(29)31-14-32-27)25(34-35)16-6-9-21(37-2)22(11-16)38-3/h4-15H,1-3H3,(H2,29,31,32).
What are the key properties of 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 526.99 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 164520926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).