1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid

C20H23F3N8O4 — CID 166237520

IUPAC1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid
SMILESCn1ncc2c(NCCNC(=O)Nc3ccc4c(c3)CNCCO4)ncnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N8O2.C2HF3O2/c1-26-17-14(10-24-26)16(22-11-23-17)20-4-5-21-18(27)25-13-2-3-15-12(8-13)9-19-6-7-28-15;3-2(4,5)1(6)7/h2-3,8,10-11,19H,4-7,9H2,1H3,(H,20,22,23)(H2,21,25,27);(H,6,7)
InChIKeyMGOAZLGUWDZMIR-UHFFFAOYSA-N
MW496.45 g/mol
LogP1.71
Rot. Bonds5

About 1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid

1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid (PubChem CID 166237520) has the molecular formula C20H23F3N8O4 and a molecular weight of 496.45 g/mol. Its IUPAC name is 1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid
PubChem CID166237520
Molecular FormulaC20H23F3N8O4
Molecular Weight496.45 g/mol
Exact Mass496.18
IUPAC Name1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid
SMILESCn1ncc2c(NCCNC(=O)Nc3ccc4c(c3)CNCCO4)ncnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N8O2.C2HF3O2/c1-26-17-14(10-24-26)16(22-11-23-17)20-4-5-21-18(27)25-13-2-3-15-12(8-13)9-19-6-7-28-15;3-2(4,5)1(6)7/h2-3,8,10-11,19H,4-7,9H2,1H3,(H,20,22,23)(H2,21,25,27);(H,6,7)
InChIKeyMGOAZLGUWDZMIR-UHFFFAOYSA-N
XLogP1.71
TPSA155.32 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid (CID 166237520) is 1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid is Cn1ncc2c(NCCNC(=O)Nc3ccc4c(c3)CNCCO4)ncnc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is MGOAZLGUWDZMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O2.C2HF3O2/c1-26-17-14(10-24-26)16(22-11-23-17)20-4-5-21-18(27)25-13-2-3-15-12(8-13)9-19-6-7-28-15;3-2(4,5)1(6)7/h2-3,8,10-11,19H,4-7,9H2,1H3,(H,20,22,23)(H2,21,25,27);(H,6,7).
What are the key properties of 1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid?
1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 496.45 g/mol, XLogP of 1.71, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166237520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).