1-[4-[4-(7-Acetyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea

C27H26F3N9O3 — CID 57424605

IUPAC1-[4-[4-(7-acetyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea
SMILESCC(=O)N1CC2CN(CC(C1)O2)C3=NC(=NC4=C3C=NN4CC(F)(F)F)C5=CC=C(C=C5)NC(=O)NC6=CC=NC=C6
InChIInChI=1S/C27H26F3N9O3/c1-16(40)37-11-20-13-38(14-21(12-37)42-20)24-22-10-32-39(15-27(28,29)30)25(22)36-23(35-24)17-2-4-18(5-3-17)33-26(41)34-19-6-8-31-9-7-19/h2-10,20-21H,11-15H2,1H3,(H2,31,33,34,41)
InChIKeyXFXAJYFCPLMACD-UHFFFAOYSA-N
MW581.50 g/mol
LogP1.90
Rot. Bonds5

About 1-[4-[4-(7-Acetyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea

1-[4-[4-(7-Acetyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 57424605) has the molecular formula C27H26F3N9O3 and a molecular weight of 581.50 g/mol. Its IUPAC name is 1-[4-[4-(7-acetyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-[4-(7-Acetyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea
PubChem CID57424605
Molecular FormulaC27H26F3N9O3
Molecular Weight581.50 g/mol
Exact Mass581.21
IUPAC Name1-[4-[4-(7-acetyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea
SMILESCC(=O)N1CC2CN(CC(C1)O2)C3=NC(=NC4=C3C=NN4CC(F)(F)F)C5=CC=C(C=C5)NC(=O)NC6=CC=NC=C6
InChIInChI=1S/C27H26F3N9O3/c1-16(40)37-11-20-13-38(14-21(12-37)42-20)24-22-10-32-39(15-27(28,29)30)25(22)36-23(35-24)17-2-4-18(5-3-17)33-26(41)34-19-6-8-31-9-7-19/h2-10,20-21H,11-15H2,1H3,(H2,31,33,34,41)
InChIKeyXFXAJYFCPLMACD-UHFFFAOYSA-N
XLogP1.90
TPSA130.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity949

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[4-(7-Acetyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(7-Acetyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-[4-(7-Acetyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea (CID 57424605) is 1-[4-[4-(7-acetyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[4-[4-(7-Acetyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-[4-(7-Acetyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea is CC(=O)N1CC2CN(CC(C1)O2)C3=NC(=NC4=C3C=NN4CC(F)(F)F)C5=CC=C(C=C5)NC(=O)NC6=CC=NC=C6.
What is the InChIKey of 1-[4-[4-(7-Acetyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea?
The InChIKey is XFXAJYFCPLMACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N9O3/c1-16(40)37-11-20-13-38(14-21(12-37)42-20)24-22-10-32-39(15-27(28,29)30)25(22)36-23(35-24)17-2-4-18(5-3-17)33-26(41)34-19-6-8-31-9-7-19/h2-10,20-21H,11-15H2,1H3,(H2,31,33,34,41).
What are the key properties of 1-[4-[4-(7-Acetyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea?
1-[4-[4-(7-Acetyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 581.50 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(7-Acetyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 57424605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).