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

C30H34F3N9O4 — CID 69048531

IUPAC1-methyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33N9O2.C2HF3O2/c1-29-28(38)32-22-6-4-21(5-7-22)25-33-26(36-13-15-39-16-14-36)24-27(34-25)37(19-31-24)23-8-11-35(12-9-23)18-20-3-2-10-30-17-20;3-2(4,5)1(6)7/h2-7,10,17,19,23H,8-9,11-16,18H2,1H3,(H2,29,32,38);(H,6,7)
InChIKeyYCJXRJVHGNTSAS-UHFFFAOYSA-N
MW641.66 g/mol
LogP3.95
Rot. Bonds6

About 1-methyl-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-methyl-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 69048531) has the molecular formula C30H34F3N9O4 and a molecular weight of 641.66 g/mol. Its IUPAC name is 1-methyl-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-methyl-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 CID69048531
Molecular FormulaC30H34F3N9O4
Molecular Weight641.66 g/mol
Exact Mass641.27
IUPAC Name1-methyl-3-[4-[6-morpholin-4-yl-9-[1-(pyridin-3-ylmethyl)piperidin-4-yl]purin-2-yl]phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33N9O2.C2HF3O2/c1-29-28(38)32-22-6-4-21(5-7-22)25-33-26(36-13-15-39-16-14-36)24-27(34-25)37(19-31-24)23-8-11-35(12-9-23)18-20-3-2-10-30-17-20;3-2(4,5)1(6)7/h2-7,10,17,19,23H,8-9,11-16,18H2,1H3,(H2,29,32,38);(H,6,7)
InChIKeyYCJXRJVHGNTSAS-UHFFFAOYSA-N
XLogP3.95
TPSA150.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.66
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-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-methyl-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 69048531) is 1-methyl-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-methyl-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-methyl-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 CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-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 YCJXRJVHGNTSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O2.C2HF3O2/c1-29-28(38)32-22-6-4-21(5-7-22)25-33-26(36-13-15-39-16-14-36)24-27(34-25)37(19-31-24)23-8-11-35(12-9-23)18-20-3-2-10-30-17-20;3-2(4,5)1(6)7/h2-7,10,17,19,23H,8-9,11-16,18H2,1H3,(H2,29,32,38);(H,6,7).
What are the key properties of 1-methyl-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-methyl-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 641.66 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-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 69048531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).