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

C27H26F3N9O3 — CID 57424605

About 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

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 (PubChem CID 57424605) has the molecular formula C27H26F3N9O3 and a molecular weight of 581.56 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 Name: 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
• PubChem CID: 57424605
• Molecular Formula: C27H26F3N9O3
• Molecular Weight: 581.56 g/mol
• Exact Mass: 581.21
• IUPAC Name: 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
• SMILES: CC(=O)N1CC2CN(c3nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc4c3cnn4CC(F)(F)F)CC(C1)O2
• InChI: 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)
• InChIKey: XFXAJYFCPLMACD-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 130.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.56
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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[5,4-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[5,4-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[5,4-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[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea is CC(=O)N1CC2CN(c3nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc4c3cnn4CC(F)(F)F)CC(C1)O2.

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[5,4-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[5,4-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[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 581.56 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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[5,4-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).