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

C31H31F7N8O5 — CID 159642129

IUPAC6-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-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(Nc3ccc(CN4CCOCC4)cc3F)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29FN8O.2C2HF3O2/c1-16(2)36-26-23(24(34-36)19-4-6-21-18(14-19)7-8-30-21)25(29)32-27(33-26)31-22-5-3-17(13-20(22)28)15-35-9-11-37-12-10-35;2*3-2(4,5)1(6)7/h3-8,13-14,16,30H,9-12,15H2,1-2H3,(H3,29,31,32,33);2*(H,6,7)
InChIKeyDKQARAWEQKHHKC-UHFFFAOYSA-N
MW728.63 g/mol
LogP6.12
Rot. Bonds6

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

6-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-(1H-indol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159642129) has the molecular formula C31H31F7N8O5 and a molecular weight of 728.63 g/mol. Its IUPAC name is 6-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-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-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-(1H-indol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID159642129
Molecular FormulaC31H31F7N8O5
Molecular Weight728.63 g/mol
Exact Mass728.23
IUPAC Name6-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-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(Nc3ccc(CN4CCOCC4)cc3F)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29FN8O.2C2HF3O2/c1-16(2)36-26-23(24(34-36)19-4-6-21-18(14-19)7-8-30-21)25(29)32-27(33-26)31-22-5-3-17(13-20(22)28)15-35-9-11-37-12-10-35;2*3-2(4,5)1(6)7/h3-8,13-14,16,30H,9-12,15H2,1-2H3,(H3,29,31,32,33);2*(H,6,7)
InChIKeyDKQARAWEQKHHKC-UHFFFAOYSA-N
XLogP6.12
TPSA184.51 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.63
LogP ≤ 56.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 6-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-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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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-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-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-(1H-indol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid) (CID 159642129) is 6-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-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-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-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-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-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(Nc3ccc(CN4CCOCC4)cc3F)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-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 DKQARAWEQKHHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O.2C2HF3O2/c1-16(2)36-26-23(24(34-36)19-4-6-21-18(14-19)7-8-30-21)25(29)32-27(33-26)31-22-5-3-17(13-20(22)28)15-35-9-11-37-12-10-35;2*3-2(4,5)1(6)7/h3-8,13-14,16,30H,9-12,15H2,1-2H3,(H3,29,31,32,33);2*(H,6,7).
What are the key properties of 6-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-(1H-indol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine;bis(2,2,2-trifluoroacetic acid)?
6-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-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 728.63 g/mol, XLogP of 6.12, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-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 159642129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).