1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea

C30H34F3N9O4 — CID 166817777

About 1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea

1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea (PubChem CID 166817777) has the molecular formula C30H34F3N9O4 and a molecular weight of 641.66 g/mol. Its IUPAC name is 1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 166817777
• Molecular Formula: C30H34F3N9O4
• Molecular Weight: 641.66 g/mol
• Exact Mass: 641.27
• IUPAC Name: 1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea
• SMILES: Nc1n[nH]c2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(COCCN5CCOCC5)c(C(F)(F)F)c4)cc3)nc12
• InChI: InChI=1S/C30H34F3N9O4/c31-30(32,33)23-17-22(6-3-20(23)18-46-14-9-41-7-12-44-13-8-41)36-29(43)35-21-4-1-19(2-5-21)27-37-24-25(39-40-26(24)34)28(38-27)42-10-15-45-16-11-42/h1-6,17H,7-16,18H2,(H3,34,39,40)(H2,35,36,43)
• InChIKey: KFQPGIPLODPRIH-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 155.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.66
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea (CID 166817777) is 1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea is Nc1n[nH]c2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(COCCN5CCOCC5)c(C(F)(F)F)c4)cc3)nc12.

What is the InChIKey of 1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea?

The InChIKey is KFQPGIPLODPRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N9O4/c31-30(32,33)23-17-22(6-3-20(23)18-46-14-9-41-7-12-44-13-8-41)36-29(43)35-21-4-1-19(2-5-21)27-37-24-25(39-40-26(24)34)28(38-27)42-10-15-45-16-11-42/h1-6,17H,7-16,18H2,(H3,34,39,40)(H2,35,36,43).

What are the key properties of 1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea?

1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 641.66 g/mol, XLogP of 3.95, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-amino-7-morpholin-4-yl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 166817777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).