1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C30H35FN8O3 — CID 57424515

IUPAC1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4CC5CCC(C4)O5)c4cnn(CCF)c4n3)cc2)cc1
InChIInChI=1S/C30H35FN8O3/c1-37(2)15-16-41-23-9-7-22(8-10-23)34-30(40)33-21-5-3-20(4-6-21)27-35-28(38-18-24-11-12-25(19-38)42-24)26-17-32-39(14-13-31)29(26)36-27/h3-10,17,24-25H,11-16,18-19H2,1-2H3,(H2,33,34,40)
InChIKeyWFXGXCPIPOZGHR-UHFFFAOYSA-N
MW574.66 g/mol
LogP4.41
Rot. Bonds10

About 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 57424515) has the molecular formula C30H35FN8O3 and a molecular weight of 574.66 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
PubChem CID57424515
Molecular FormulaC30H35FN8O3
Molecular Weight574.66 g/mol
Exact Mass574.28
IUPAC Name1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4CC5CCC(C4)O5)c4cnn(CCF)c4n3)cc2)cc1
InChIInChI=1S/C30H35FN8O3/c1-37(2)15-16-41-23-9-7-22(8-10-23)34-30(40)33-21-5-3-20(4-6-21)27-35-28(38-18-24-11-12-25(19-38)42-24)26-17-32-39(14-13-31)29(26)36-27/h3-10,17,24-25H,11-16,18-19H2,1-2H3,(H2,33,34,40)
InChIKeyWFXGXCPIPOZGHR-UHFFFAOYSA-N
XLogP4.41
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The IUPAC name of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 57424515) is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is CN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4CC5CCC(C4)O5)c4cnn(CCF)c4n3)cc2)cc1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The InChIKey is WFXGXCPIPOZGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN8O3/c1-37(2)15-16-41-23-9-7-22(8-10-23)34-30(40)33-21-5-3-20(4-6-21)27-35-28(38-18-24-11-12-25(19-38)42-24)26-17-32-39(14-13-31)29(26)36-27/h3-10,17,24-25H,11-16,18-19H2,1-2H3,(H2,33,34,40).
What are the key properties of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 574.66 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 57424515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).