6-N-[6-fluoro-6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]-3-(1H-indol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)

C31H33F7N8O5 — CID 158791532

IUPAC6-N-[6-fluoro-6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]-3-(1H-indol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)n1nc(-c2ccc3[nH]ccc3c2)c2c(N)nc(NC3C=CC=CC3(F)CN3CCOCC3)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31FN8O.2C2HF3O2/c1-17(2)36-25-22(23(34-36)19-6-7-20-18(15-19)8-10-30-20)24(29)32-26(33-25)31-21-5-3-4-9-27(21,28)16-35-11-13-37-14-12-35;2*3-2(4,5)1(6)7/h3-10,15,17,21,30H,11-14,16H2,1-2H3,(H3,29,31,32,33);2*(H,6,7)
InChIKeyIDGLDRSMBQDZLW-UHFFFAOYSA-N
MW730.64 g/mol
LogP5.35
Rot. Bonds6

About 6-N-[6-fluoro-6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]-3-(1H-indol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)

6-N-[6-fluoro-6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]-3-(1H-indol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158791532) has the molecular formula C31H33F7N8O5 and a molecular weight of 730.64 g/mol. Its IUPAC name is 6-N-[6-fluoro-6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]-3-(1H-indol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-N-[6-fluoro-6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]-3-(1H-indol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID158791532
Molecular FormulaC31H33F7N8O5
Molecular Weight730.64 g/mol
Exact Mass730.25
IUPAC Name6-N-[6-fluoro-6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]-3-(1H-indol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)n1nc(-c2ccc3[nH]ccc3c2)c2c(N)nc(NC3C=CC=CC3(F)CN3CCOCC3)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31FN8O.2C2HF3O2/c1-17(2)36-25-22(23(34-36)19-6-7-20-18(15-19)8-10-30-20)24(29)32-26(33-25)31-21-5-3-4-9-27(21,28)16-35-11-13-37-14-12-35;2*3-2(4,5)1(6)7/h3-10,15,17,21,30H,11-14,16H2,1-2H3,(H3,29,31,32,33);2*(H,6,7)
InChIKeyIDGLDRSMBQDZLW-UHFFFAOYSA-N
XLogP5.35
TPSA184.51 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.64
LogP ≤ 55.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 6-N-[6-fluoro-6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]-3-(1H-indol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

Afimetoran
CID 132271862
Pyrazolo pyrimidine, 22
CID 44233390
3-[5-[8-(ethylamino)-6-fluoranyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethyl-propanoic acid
CID 146646648
4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-yl]morpholine
CID 25229526
6-(1H-indol-5-yl)-4-morpholin-4-yl-1-piperidin-4-yl-1H-pyrazolo[3,4-d]pyrimidine
CID 44520824
Pyrazolo pyrimidine, 5v
CID 44520825
4-(4-morpholino-6-(4-(3-(4-(2-(pyrrolidin-1-yl)ethyl)phenyl)ureido)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605246
4-(4-(5-(1-Methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl)pyridin-2-yl)morpholine
CID 90401078
US10513523, Example 10
CID 122655975
N-ethyl-6-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146646637
Pyrazolo pyrimidine, 5n
CID 44520818
Pyrazolo pyrimidine, 5o
CID 44520819

Frequently Asked Questions

What is the IUPAC name of 6-N-[6-fluoro-6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]-3-(1H-indol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-N-[6-fluoro-6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]-3-(1H-indol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid) (CID 158791532) is 6-N-[6-fluoro-6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]-3-(1H-indol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-N-[6-fluoro-6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]-3-(1H-indol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-N-[6-fluoro-6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]-3-(1H-indol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid) is CC(C)n1nc(-c2ccc3[nH]ccc3c2)c2c(N)nc(NC3C=CC=CC3(F)CN3CCOCC3)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-N-[6-fluoro-6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]-3-(1H-indol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IDGLDRSMBQDZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O.2C2HF3O2/c1-17(2)36-25-22(23(34-36)19-6-7-20-18(15-19)8-10-30-20)24(29)32-26(33-25)31-21-5-3-4-9-27(21,28)16-35-11-13-37-14-12-35;2*3-2(4,5)1(6)7/h3-10,15,17,21,30H,11-14,16H2,1-2H3,(H3,29,31,32,33);2*(H,6,7).
What are the key properties of 6-N-[6-fluoro-6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]-3-(1H-indol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)?
6-N-[6-fluoro-6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]-3-(1H-indol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 730.64 g/mol, XLogP of 5.35, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[6-fluoro-6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]-3-(1H-indol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158791532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).