2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-ol

C31H26F2N12O2 — CID 136593334

IUPAC2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-ol
SMILESCC(C)n1nc(-c2cc3cc(OC(C)n4nc(-c5cc6c(F)c(O)ccc6[nH]5)c5c(N)ncnc54)c(F)cc3[nH]2)c2c(N)ncnc21
InChIInChI=1S/C31H26F2N12O2/c1-12(2)44-30-23(28(34)36-10-38-30)26(42-44)19-6-14-7-22(16(32)9-18(14)41-19)47-13(3)45-31-24(29(35)37-11-39-31)27(43-45)20-8-15-17(40-20)4-5-21(46)25(15)33/h4-13,40-41,46H,1-3H3,(H2,34,36,38)(H2,35,37,39)
InChIKeyKQSGAOMMDINCFQ-UHFFFAOYSA-N
MW636.63 g/mol
LogP5.59
Rot. Bonds6

About 2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-ol

2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-ol (PubChem CID 136593334) has the molecular formula C31H26F2N12O2 and a molecular weight of 636.63 g/mol. Its IUPAC name is 2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-ol.

Molecular Properties

Compound Name2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-ol
PubChem CID136593334
Molecular FormulaC31H26F2N12O2
Molecular Weight636.63 g/mol
Exact Mass636.23
IUPAC Name2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-ol
SMILESCC(C)n1nc(-c2cc3cc(OC(C)n4nc(-c5cc6c(F)c(O)ccc6[nH]5)c5c(N)ncnc54)c(F)cc3[nH]2)c2c(N)ncnc21
InChIInChI=1S/C31H26F2N12O2/c1-12(2)44-30-23(28(34)36-10-38-30)26(42-44)19-6-14-7-22(16(32)9-18(14)41-19)47-13(3)45-31-24(29(35)37-11-39-31)27(43-45)20-8-15-17(40-20)4-5-21(46)25(15)33/h4-13,40-41,46H,1-3H3,(H2,34,36,38)(H2,35,37,39)
InChIKeyKQSGAOMMDINCFQ-UHFFFAOYSA-N
XLogP5.59
TPSA200.28 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.63
LogP ≤ 55.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-ol?
The IUPAC name of 2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-ol (CID 136593334) is 2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-ol.
What is the SMILES notation for 2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-ol?
The canonical SMILES for 2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-ol is CC(C)n1nc(-c2cc3cc(OC(C)n4nc(-c5cc6c(F)c(O)ccc6[nH]5)c5c(N)ncnc54)c(F)cc3[nH]2)c2c(N)ncnc21.
What is the InChIKey of 2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-ol?
The InChIKey is KQSGAOMMDINCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N12O2/c1-12(2)44-30-23(28(34)36-10-38-30)26(42-44)19-6-14-7-22(16(32)9-18(14)41-19)47-13(3)45-31-24(29(35)37-11-39-31)27(43-45)20-8-15-17(40-20)4-5-21(46)25(15)33/h4-13,40-41,46H,1-3H3,(H2,34,36,38)(H2,35,37,39).
What are the key properties of 2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-ol?
2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-ol has a molecular weight of 636.63 g/mol, XLogP of 5.59, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-ol is sourced from PubChem (CID 136593334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).