1-ethyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea;2,2,2-trifluoroacetic acid

C31H36F3N9O4 — CID 69046052

IUPAC1-ethyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H35N9O2.C2HF3O2/c1-2-31-29(39)33-23-7-5-22(6-8-23)26-34-27(37-14-16-40-17-15-37)25-28(35-26)38(20-32-25)24-9-12-36(13-10-24)19-21-4-3-11-30-18-21;3-2(4,5)1(6)7/h3-8,11,18,20,24H,2,9-10,12-17,19H2,1H3,(H2,31,33,39);(H,6,7)
InChIKeyWROOFFMAQCBCTL-UHFFFAOYSA-N
MW655.68 g/mol
LogP4.34
Rot. Bonds7

About 1-ethyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea;2,2,2-trifluoroacetic acid

1-ethyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 69046052) has the molecular formula C31H36F3N9O4 and a molecular weight of 655.68 g/mol. Its IUPAC name is 1-ethyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-ethyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID69046052
Molecular FormulaC31H36F3N9O4
Molecular Weight655.68 g/mol
Exact Mass655.28
IUPAC Name1-ethyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H35N9O2.C2HF3O2/c1-2-31-29(39)33-23-7-5-22(6-8-23)26-34-27(37-14-16-40-17-15-37)25-28(35-26)38(20-32-25)24-9-12-36(13-10-24)19-21-4-3-11-30-18-21;3-2(4,5)1(6)7/h3-8,11,18,20,24H,2,9-10,12-17,19H2,1H3,(H2,31,33,39);(H,6,7)
InChIKeyWROOFFMAQCBCTL-UHFFFAOYSA-N
XLogP4.34
TPSA150.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.68
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-ethyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea;2,2,2-trifluoroacetic acid (CID 69046052) is 1-ethyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-ethyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-ethyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea;2,2,2-trifluoroacetic acid is CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is WROOFFMAQCBCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O2.C2HF3O2/c1-2-31-29(39)33-23-7-5-22(6-8-23)26-34-27(37-14-16-40-17-15-37)25-28(35-26)38(20-32-25)24-9-12-36(13-10-24)19-21-4-3-11-30-18-21;3-2(4,5)1(6)7/h3-8,11,18,20,24H,2,9-10,12-17,19H2,1H3,(H2,31,33,39);(H,6,7).
What are the key properties of 1-ethyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea;2,2,2-trifluoroacetic acid?
1-ethyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 655.68 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69046052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).