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

C30H34F3N7O2 — CID 59592703

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

1-[4-[3-amino-1-(3-morpholin-4-ylpropyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 59592703) has the molecular formula C30H34F3N7O2 and a molecular weight of 581.64 g/mol. Its IUPAC name is 1-[4-[3-amino-1-(3-morpholin-4-ylpropyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[3-amino-1-(3-morpholin-4-ylpropyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 59592703
• Molecular Formula: C30H34F3N7O2
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.27
• IUPAC Name: 1-[4-[3-amino-1-(3-morpholin-4-ylpropyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CC(C)c1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)nn(CCCN3CCOCC3)c2n1
• InChI: InChI=1S/C30H34F3N7O2/c1-19(2)25-18-24(26-27(34)38-40(28(26)37-25)12-4-11-39-13-15-42-16-14-39)20-7-9-22(10-8-20)35-29(41)36-23-6-3-5-21(17-23)30(31,32)33/h3,5-10,17-19H,4,11-16H2,1-2H3,(H2,34,38)(H2,35,36,41)
• InChIKey: NDIMIUWGROUWPM-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 110.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-1-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 59592703) is 1-[4-[3-amino-1-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-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(CCCN3CCOCC3)c2n1.

What is the InChIKey of 1-[4-[3-amino-1-(3-morpholin-4-ylpropyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is NDIMIUWGROUWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O2/c1-19(2)25-18-24(26-27(34)38-40(28(26)37-25)12-4-11-39-13-15-42-16-14-39)20-7-9-22(10-8-20)35-29(41)36-23-6-3-5-21(17-23)30(31,32)33/h3,5-10,17-19H,4,11-16H2,1-2H3,(H2,34,38)(H2,35,36,41).

What are the key properties of 1-[4-[3-amino-1-(3-morpholin-4-ylpropyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[4-[3-amino-1-(3-morpholin-4-ylpropyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 581.64 g/mol, XLogP of 6.19, 8 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-(3-morpholin-4-ylpropyl)-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59592703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).