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

C25H20ClN9O — CID 164520934

IUPAC1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2nn(C(C)c3nn(-c4cccnc4)c4cc(Cl)ccc34)c3ncnc(N)c23)cn1
InChIInChI=1S/C25H20ClN9O/c1-14(22-18-7-6-16(26)10-19(18)35(32-22)17-4-3-9-28-12-17)34-25-21(24(27)30-13-31-25)23(33-34)15-5-8-20(36-2)29-11-15/h3-14H,1-2H3,(H2,27,30,31)
InChIKeyHQORTLJIAOSDRR-UHFFFAOYSA-N
MW497.95 g/mol
LogP4.48
Rot. Bonds5

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

1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 164520934) has the molecular formula C25H20ClN9O and a molecular weight of 497.95 g/mol. Its IUPAC name is 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID164520934
Molecular FormulaC25H20ClN9O
Molecular Weight497.95 g/mol
Exact Mass497.15
IUPAC Name1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2nn(C(C)c3nn(-c4cccnc4)c4cc(Cl)ccc34)c3ncnc(N)c23)cn1
InChIInChI=1S/C25H20ClN9O/c1-14(22-18-7-6-16(26)10-19(18)35(32-22)17-4-3-9-28-12-17)34-25-21(24(27)30-13-31-25)23(33-34)15-5-8-20(36-2)29-11-15/h3-14H,1-2H3,(H2,27,30,31)
InChIKeyHQORTLJIAOSDRR-UHFFFAOYSA-N
XLogP4.48
TPSA122.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 54.48
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-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 164520934) is 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(-c2nn(C(C)c3nn(-c4cccnc4)c4cc(Cl)ccc34)c3ncnc(N)c23)cn1.
What is the InChIKey of 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is HQORTLJIAOSDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN9O/c1-14(22-18-7-6-16(26)10-19(18)35(32-22)17-4-3-9-28-12-17)34-25-21(24(27)30-13-31-25)23(33-34)15-5-8-20(36-2)29-11-15/h3-14H,1-2H3,(H2,27,30,31).
What are the key properties of 1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]-3-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 497.95 g/mol, XLogP of 4.48, 5 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-(6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 164520934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).