1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid

C31H33F3N8O4 — CID 68942147

IUPAC1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid
SMILESCNC(=O)Nc1ccc(-c2nc(C3=CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32N8O2.C2HF3O2/c1-30-29(38)33-23-6-4-22(5-7-23)27-34-26(21-10-15-39-16-11-21)25-18-32-37(28(25)35-27)24-8-13-36(14-9-24)19-20-3-2-12-31-17-20;3-2(4,5)1(6)7/h2-7,10,12,17-18,24H,8-9,11,13-16,19H2,1H3,(H2,30,33,38);(H,6,7)
InChIKeyYINILRQMGOKYBU-UHFFFAOYSA-N
MW638.65 g/mol
LogP4.91
Rot. Bonds6

About 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid

1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid (PubChem CID 68942147) has the molecular formula C31H33F3N8O4 and a molecular weight of 638.65 g/mol. Its IUPAC name is 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid
PubChem CID68942147
Molecular FormulaC31H33F3N8O4
Molecular Weight638.65 g/mol
Exact Mass638.26
IUPAC Name1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid
SMILESCNC(=O)Nc1ccc(-c2nc(C3=CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32N8O2.C2HF3O2/c1-30-29(38)33-23-6-4-22(5-7-23)27-34-26(21-10-15-39-16-11-21)25-18-32-37(28(25)35-27)24-8-13-36(14-9-24)19-20-3-2-12-31-17-20;3-2(4,5)1(6)7/h2-7,10,12,17-18,24H,8-9,11,13-16,19H2,1H3,(H2,30,33,38);(H,6,7)
InChIKeyYINILRQMGOKYBU-UHFFFAOYSA-N
XLogP4.91
TPSA147.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.65
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid (CID 68942147) is 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid is CNC(=O)Nc1ccc(-c2nc(C3=CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid?
The InChIKey is YINILRQMGOKYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2.C2HF3O2/c1-30-29(38)33-23-6-4-22(5-7-23)27-34-26(21-10-15-39-16-11-21)25-18-32-37(28(25)35-27)24-8-13-36(14-9-24)19-20-3-2-12-31-17-20;3-2(4,5)1(6)7/h2-7,10,12,17-18,24H,8-9,11,13-16,19H2,1H3,(H2,30,33,38);(H,6,7).
What are the key properties of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid?
1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid has a molecular weight of 638.65 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-methylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68942147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).