1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C32H35F3N8O2 — CID 171090802

About 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 171090802) has the molecular formula C32H35F3N8O2 and a molecular weight of 620.68 g/mol. Its IUPAC name is 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 171090802
• Molecular Formula: C32H35F3N8O2
• Molecular Weight: 620.68 g/mol
• Exact Mass: 620.28
• IUPAC Name: 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• SMILES: CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)c4c3OCC4)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C32H35F3N8O2/c1-2-41-10-12-42(13-11-41)16-19-3-4-20(15-25(19)32(33,34)35)39-31(44)40-26-8-7-22(23-9-14-45-28(23)26)24-17-43(21-5-6-21)30-27(24)29(36)37-18-38-30/h3-4,7-8,15,17-18,21H,2,5-6,9-14,16H2,1H3,(H2,36,37,38)(H2,39,40,44)
• InChIKey: SKOFSSHVMZHORE-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 113.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.68
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 171090802) is 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)c4c3OCC4)cc2C(F)(F)F)CC1.

What is the InChIKey of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The InChIKey is SKOFSSHVMZHORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N8O2/c1-2-41-10-12-42(13-11-41)16-19-3-4-20(15-25(19)32(33,34)35)39-31(44)40-26-8-7-22(23-9-14-45-28(23)26)24-17-43(21-5-6-21)30-27(24)29(36)37-18-38-30/h3-4,7-8,15,17-18,21H,2,5-6,9-14,16H2,1H3,(H2,36,37,38)(H2,39,40,44).

What are the key properties of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 620.68 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 171090802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).