3-[5-[2-[4-amino-3-(7-chloro-5-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-7-fluoro-1H-indol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C33H30ClFN12O — CID 136593337

IUPAC3-[5-[2-[4-amino-3-(7-chloro-5-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-7-fluoro-1H-indol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(Cl)c2[nH]c(-c3nn(C(C)Cc4cc(F)c5[nH]c(-c6nn(C(C)C)c7ncnc(N)c67)cc5c4)c4ncnc(N)c34)cc2c1
InChIInChI=1S/C33H30ClFN12O/c1-14(2)46-32-24(30(36)38-12-40-32)28(44-46)23-9-17-6-16(7-21(35)27(17)43-23)5-15(3)47-33-25(31(37)39-13-41-33)29(45-47)22-10-18-8-19(48-4)11-20(34)26(18)42-22/h6-15,42-43H,5H2,1-4H3,(H2,36,38,40)(H2,37,39,41)
InChIKeyJRXFBWUMPJQCJB-UHFFFAOYSA-N
MW665.14 g/mol
LogP6.61
Rot. Bonds7

About 3-[5-[2-[4-amino-3-(7-chloro-5-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-7-fluoro-1H-indol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-[5-[2-[4-amino-3-(7-chloro-5-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-7-fluoro-1H-indol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 136593337) has the molecular formula C33H30ClFN12O and a molecular weight of 665.14 g/mol. Its IUPAC name is 3-[5-[2-[4-amino-3-(7-chloro-5-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-7-fluoro-1H-indol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[5-[2-[4-amino-3-(7-chloro-5-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-7-fluoro-1H-indol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID136593337
Molecular FormulaC33H30ClFN12O
Molecular Weight665.14 g/mol
Exact Mass664.23
IUPAC Name3-[5-[2-[4-amino-3-(7-chloro-5-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-7-fluoro-1H-indol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(Cl)c2[nH]c(-c3nn(C(C)Cc4cc(F)c5[nH]c(-c6nn(C(C)C)c7ncnc(N)c67)cc5c4)c4ncnc(N)c34)cc2c1
InChIInChI=1S/C33H30ClFN12O/c1-14(2)46-32-24(30(36)38-12-40-32)28(44-46)23-9-17-6-16(7-21(35)27(17)43-23)5-15(3)47-33-25(31(37)39-13-41-33)29(45-47)22-10-18-8-19(48-4)11-20(34)26(18)42-22/h6-15,42-43H,5H2,1-4H3,(H2,36,38,40)(H2,37,39,41)
InChIKeyJRXFBWUMPJQCJB-UHFFFAOYSA-N
XLogP6.61
TPSA180.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.14
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-[5-[2-[4-amino-3-(7-chloro-5-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-7-fluoro-1H-indol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[4-amino-3-(7-chloro-5-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-7-fluoro-1H-indol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[5-[2-[4-amino-3-(7-chloro-5-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-7-fluoro-1H-indol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 136593337) is 3-[5-[2-[4-amino-3-(7-chloro-5-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-7-fluoro-1H-indol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[5-[2-[4-amino-3-(7-chloro-5-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-7-fluoro-1H-indol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[5-[2-[4-amino-3-(7-chloro-5-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-7-fluoro-1H-indol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is COc1cc(Cl)c2[nH]c(-c3nn(C(C)Cc4cc(F)c5[nH]c(-c6nn(C(C)C)c7ncnc(N)c67)cc5c4)c4ncnc(N)c34)cc2c1.
What is the InChIKey of 3-[5-[2-[4-amino-3-(7-chloro-5-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-7-fluoro-1H-indol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JRXFBWUMPJQCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClFN12O/c1-14(2)46-32-24(30(36)38-12-40-32)28(44-46)23-9-17-6-16(7-21(35)27(17)43-23)5-15(3)47-33-25(31(37)39-13-41-33)29(45-47)22-10-18-8-19(48-4)11-20(34)26(18)42-22/h6-15,42-43H,5H2,1-4H3,(H2,36,38,40)(H2,37,39,41).
What are the key properties of 3-[5-[2-[4-amino-3-(7-chloro-5-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-7-fluoro-1H-indol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-[5-[2-[4-amino-3-(7-chloro-5-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-7-fluoro-1H-indol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 665.14 g/mol, XLogP of 6.61, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[4-amino-3-(7-chloro-5-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-7-fluoro-1H-indol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 136593337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).