1-[4-[3-amino-1-(2-morpholin-4-ylethyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C29H32F3N7O2 — CID 59592735

IUPAC1-[4-[3-amino-1-(2-morpholin-4-ylethyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)c1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)nn(CCN3CCOCC3)c2n1
InChIInChI=1S/C29H32F3N7O2/c1-18(2)24-17-23(25-26(33)37-39(27(25)36-24)11-10-38-12-14-41-15-13-38)19-6-8-21(9-7-19)34-28(40)35-22-5-3-4-20(16-22)29(30,31)32/h3-9,16-18H,10-15H2,1-2H3,(H2,33,37)(H2,34,35,40)
InChIKeyWHGUUFBYZLNGOQ-UHFFFAOYSA-N
MW567.62 g/mol
LogP5.80
Rot. Bonds7

About 1-[4-[3-amino-1-(2-morpholin-4-ylethyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[3-amino-1-(2-morpholin-4-ylethyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 59592735) has the molecular formula C29H32F3N7O2 and a molecular weight of 567.62 g/mol. Its IUPAC name is 1-[4-[3-amino-1-(2-morpholin-4-ylethyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[3-amino-1-(2-morpholin-4-ylethyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID59592735
Molecular FormulaC29H32F3N7O2
Molecular Weight567.62 g/mol
Exact Mass567.26
IUPAC Name1-[4-[3-amino-1-(2-morpholin-4-ylethyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)c1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)nn(CCN3CCOCC3)c2n1
InChIInChI=1S/C29H32F3N7O2/c1-18(2)24-17-23(25-26(33)37-39(27(25)36-24)11-10-38-12-14-41-15-13-38)19-6-8-21(9-7-19)34-28(40)35-22-5-3-4-20(16-22)29(30,31)32/h3-9,16-18H,10-15H2,1-2H3,(H2,33,37)(H2,34,35,40)
InChIKeyWHGUUFBYZLNGOQ-UHFFFAOYSA-N
XLogP5.80
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.62
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[3-amino-1-(2-morpholin-4-ylethyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-1-(2-morpholin-4-ylethyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[3-amino-1-(2-morpholin-4-ylethyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 59592735) is 1-[4-[3-amino-1-(2-morpholin-4-ylethyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[3-amino-1-(2-morpholin-4-ylethyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[3-amino-1-(2-morpholin-4-ylethyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)c1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)nn(CCN3CCOCC3)c2n1.
What is the InChIKey of 1-[4-[3-amino-1-(2-morpholin-4-ylethyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is WHGUUFBYZLNGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O2/c1-18(2)24-17-23(25-26(33)37-39(27(25)36-24)11-10-38-12-14-41-15-13-38)19-6-8-21(9-7-19)34-28(40)35-22-5-3-4-20(16-22)29(30,31)32/h3-9,16-18H,10-15H2,1-2H3,(H2,33,37)(H2,34,35,40).
What are the key properties of 1-[4-[3-amino-1-(2-morpholin-4-ylethyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[3-amino-1-(2-morpholin-4-ylethyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 567.62 g/mol, XLogP of 5.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-1-(2-morpholin-4-ylethyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59592735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).