1-[4-[4-(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;dihydrochloride

C25H26Cl2F3N9O2 — CID 66589021

About 1-[4-[4-(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;dihydrochloride

1-[4-[4-(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;dihydrochloride (PubChem CID 66589021) has the molecular formula C25H26Cl2F3N9O2 and a molecular weight of 612.44 g/mol. Its IUPAC name is 1-[4-[4-(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;dihydrochloride.

Molecular Properties

• Compound Name: 1-[4-[4-(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;dihydrochloride
• PubChem CID: 66589021
• Molecular Formula: C25H26Cl2F3N9O2
• Molecular Weight: 612.44 g/mol
• Exact Mass: 611.15
• IUPAC Name: 1-[4-[4-(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;dihydrochloride
• SMILES: Cl.Cl.O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CC4CNCC(C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1
• InChI: InChI=1S/C25H24F3N9O2.2ClH/c26-25(27,28)14-37-23-20(11-31-37)22(36-12-18-9-30-10-19(13-36)39-18)34-21(35-23)15-1-3-16(4-2-15)32-24(38)33-17-5-7-29-8-6-17;;/h1-8,11,18-19,30H,9-10,12-14H2,(H2,29,32,33,38);2*1H
• InChIKey: XKHNBCNJXRPDSO-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 122.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.44
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(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;dihydrochloride?

The IUPAC name of 1-[4-[4-(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;dihydrochloride (CID 66589021) is 1-[4-[4-(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;dihydrochloride.

What is the SMILES notation for 1-[4-[4-(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;dihydrochloride?

The canonical SMILES for 1-[4-[4-(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;dihydrochloride is Cl.Cl.O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CC4CNCC(C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1.

What is the InChIKey of 1-[4-[4-(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;dihydrochloride?

The InChIKey is XKHNBCNJXRPDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N9O2.2ClH/c26-25(27,28)14-37-23-20(11-31-37)22(36-12-18-9-30-10-19(13-36)39-18)34-21(35-23)15-1-3-16(4-2-15)32-24(38)33-17-5-7-29-8-6-17;;/h1-8,11,18-19,30H,9-10,12-14H2,(H2,29,32,33,38);2*1H.

What are the key properties of 1-[4-[4-(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;dihydrochloride?

1-[4-[4-(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;dihydrochloride has a molecular weight of 612.44 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(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;dihydrochloride is sourced from PubChem (CID 66589021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).