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

C31H32F4N8O3S — CID 165404107

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

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 165404107) has the molecular formula C31H32F4N8O3S and a molecular weight of 672.71 g/mol. Its IUPAC name is 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 165404107
• Molecular Formula: C31H32F4N8O3S
• Molecular Weight: 672.71 g/mol
• Exact Mass: 672.23
• IUPAC Name: 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• SMILES: Nc1ncnc2c1c(-c1ccc(NC(=O)Nc3ccc(CN4CCN(S(=O)(=O)C5CC5)CC4)c(C(F)(F)F)c3)c(F)c1)cn2C1CC1
• InChI: InChI=1S/C31H32F4N8O3S/c32-25-13-18(23-16-43(21-4-5-21)29-27(23)28(36)37-17-38-29)2-8-26(25)40-30(44)39-20-3-1-19(24(14-20)31(33,34)35)15-41-9-11-42(12-10-41)47(45,46)22-6-7-22/h1-3,8,13-14,16-17,21-22H,4-7,9-12,15H2,(H2,36,37,38)(H2,39,40,44)
• InChIKey: CUBCYXZVZORSRK-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 138.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.71
LogP ≤ 5	5.43
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-fluorophenyl]-3-[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 165404107) is 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-cyclopropylsulfonylpiperazin-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-fluorophenyl]-3-[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is Nc1ncnc2c1c(-c1ccc(NC(=O)Nc3ccc(CN4CCN(S(=O)(=O)C5CC5)CC4)c(C(F)(F)F)c3)c(F)c1)cn2C1CC1.

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

The InChIKey is CUBCYXZVZORSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N8O3S/c32-25-13-18(23-16-43(21-4-5-21)29-27(23)28(36)37-17-38-29)2-8-26(25)40-30(44)39-20-3-1-19(24(14-20)31(33,34)35)15-41-9-11-42(12-10-41)47(45,46)22-6-7-22/h1-3,8,13-14,16-17,21-22H,4-7,9-12,15H2,(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-fluorophenyl]-3-[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 672.71 g/mol, XLogP of 5.43, 8 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-fluorophenyl]-3-[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 165404107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).