1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]urea

C32H35F3N8O3 — CID 44599856

About 1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]urea

1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 44599856) has the molecular formula C32H35F3N8O3 and a molecular weight of 636.68 g/mol. Its IUPAC name is 1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 44599856
• Molecular Formula: C32H35F3N8O3
• Molecular Weight: 636.68 g/mol
• Exact Mass: 636.28
• IUPAC Name: 1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CC1(C)CN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ccn(CC(F)(F)F)c5n4)cc3)cc2)CCN1
• InChI: InChI=1S/C32H35F3N8O3/c1-31(2)19-43(14-12-36-31)29(44)22-5-9-24(10-6-22)38-30(45)37-23-7-3-21(4-8-23)26-39-27(41-15-17-46-18-16-41)25-11-13-42(28(25)40-26)20-32(33,34)35/h3-11,13,36H,12,14-20H2,1-2H3,(H2,37,38,45)
• InChIKey: HDGFVRVPANRMED-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 116.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.68
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]urea (CID 44599856) is 1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]urea is CC1(C)CN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ccn(CC(F)(F)F)c5n4)cc3)cc2)CCN1.

What is the InChIKey of 1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]urea?

The InChIKey is HDGFVRVPANRMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N8O3/c1-31(2)19-43(14-12-36-31)29(44)22-5-9-24(10-6-22)38-30(45)37-23-7-3-21(4-8-23)26-39-27(41-15-17-46-18-16-41)25-11-13-42(28(25)40-26)20-32(33,34)35/h3-11,13,36H,12,14-20H2,1-2H3,(H2,37,38,45).

What are the key properties of 1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]urea?

1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 636.68 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 44599856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).