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

C29H30F4N8O — CID 165404300

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

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]urea (PubChem CID 165404300) has the molecular formula C29H30F4N8O and a molecular weight of 582.61 g/mol. Its IUPAC name is 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]urea
• PubChem CID: 165404300
• Molecular Formula: C29H30F4N8O
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.25
• IUPAC Name: 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]urea
• SMILES: CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)cc3F)c(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C29H30F4N8O/c1-39-8-10-40(11-9-39)14-17-2-6-23(21(12-17)29(31,32)33)37-28(42)38-24-7-3-18(13-22(24)30)20-15-41(19-4-5-19)27-25(20)26(34)35-16-36-27/h2-3,6-7,12-13,15-16,19H,4-5,8-11,14H2,1H3,(H2,34,35,36)(H2,37,38,42)
• InChIKey: VRKVQCGGYBSVJG-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 104.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	5.56
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-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]urea (CID 165404300) is 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-2-(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-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)cc3F)c(C(F)(F)F)c2)CC1.

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

The InChIKey is VRKVQCGGYBSVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N8O/c1-39-8-10-40(11-9-39)14-17-2-6-23(21(12-17)29(31,32)33)37-28(42)38-24-7-3-18(13-22(24)30)20-15-41(19-4-5-19)27-25(20)26(34)35-16-36-27/h2-3,6-7,12-13,15-16,19H,4-5,8-11,14H2,1H3,(H2,34,35,36)(H2,37,38,42).

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

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]urea has a molecular weight of 582.61 g/mol, XLogP of 5.56, 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-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 165404300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).