1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C31H32F4N8O — CID 165404140

About 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 165404140) has the molecular formula C31H32F4N8O and a molecular weight of 608.64 g/mol. Its IUPAC name is 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-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-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 165404140
• Molecular Formula: C31H32F4N8O
• Molecular Weight: 608.64 g/mol
• Exact Mass: 608.26
• IUPAC Name: 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• SMILES: CN1CC2CCC(C1)N2Cc1ccc(NC(=O)Nc2ccc(-c3cn(C4CC4)c4ncnc(N)c34)cc2F)cc1C(F)(F)F
• InChI: InChI=1S/C31H32F4N8O/c1-41-13-21-7-8-22(14-41)42(21)12-18-2-4-19(11-24(18)31(33,34)35)39-30(44)40-26-9-3-17(10-25(26)32)23-15-43(20-5-6-20)29-27(23)28(36)37-16-38-29/h2-4,9-11,15-16,20-22H,5-8,12-14H2,1H3,(H2,36,37,38)(H2,39,40,44)
• InChIKey: BOWBHPYURQFOBO-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 104.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.64
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-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-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 165404140) is 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-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-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-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-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CN1CC2CCC(C1)N2Cc1ccc(NC(=O)Nc2ccc(-c3cn(C4CC4)c4ncnc(N)c34)cc2F)cc1C(F)(F)F.

What is the InChIKey of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The InChIKey is BOWBHPYURQFOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N8O/c1-41-13-21-7-8-22(14-41)42(21)12-18-2-4-19(11-24(18)31(33,34)35)39-30(44)40-26-9-3-17(10-25(26)32)23-15-43(20-5-6-20)29-27(23)28(36)37-16-38-29/h2-4,9-11,15-16,20-22H,5-8,12-14H2,1H3,(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-fluorophenyl]-3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 608.64 g/mol, XLogP of 6.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 165404140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).