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

C31H33F3N8O3 — CID 44599855

About 1-[4-(4-methylpiperazine-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-(4-methylpiperazine-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 44599855) has the molecular formula C31H33F3N8O3 and a molecular weight of 622.65 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazine-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-(4-methylpiperazine-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: 44599855
• Molecular Formula: C31H33F3N8O3
• Molecular Weight: 622.65 g/mol
• Exact Mass: 622.26
• IUPAC Name: 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ccn(CC(F)(F)F)c5n4)cc3)cc2)CC1
• InChI: InChI=1S/C31H33F3N8O3/c1-39-12-14-41(15-13-39)29(43)22-4-8-24(9-5-22)36-30(44)35-23-6-2-21(3-7-23)26-37-27(40-16-18-45-19-17-40)25-10-11-42(28(25)38-26)20-31(32,33)34/h2-11H,12-20H2,1H3,(H2,35,36,44)
• InChIKey: UMANUGUGHDROEQ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 107.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.65
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazine-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-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]urea (CID 44599855) is 1-[4-(4-methylpiperazine-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-(4-methylpiperazine-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-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]urea is CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ccn(CC(F)(F)F)c5n4)cc3)cc2)CC1.

What is the InChIKey of 1-[4-(4-methylpiperazine-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 UMANUGUGHDROEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N8O3/c1-39-12-14-41(15-13-39)29(43)22-4-8-24(9-5-22)36-30(44)35-23-6-2-21(3-7-23)26-37-27(40-16-18-45-19-17-40)25-10-11-42(28(25)38-26)20-31(32,33)34/h2-11H,12-20H2,1H3,(H2,35,36,44).

What are the key properties of 1-[4-(4-methylpiperazine-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-(4-methylpiperazine-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 622.65 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-methylpiperazine-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 44599855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).