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

C29H31F2N7O — CID 168833204

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

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]phenyl]urea (PubChem CID 168833204) has the molecular formula C29H31F2N7O and a molecular weight of 531.61 g/mol. Its IUPAC name is 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]phenyl]urea
• PubChem CID: 168833204
• Molecular Formula: C29H31F2N7O
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.26
• IUPAC Name: 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]phenyl]urea
• SMILES: CN1CCC(Cc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)cc3F)cc2F)CC1
• InChI: InChI=1S/C29H31F2N7O/c1-37-10-8-17(9-11-37)12-19-2-4-20(14-23(19)30)35-29(39)36-25-7-3-18(13-24(25)31)22-15-38(21-5-6-21)28-26(22)27(32)33-16-34-28/h2-4,7,13-17,21H,5-6,8-12H2,1H3,(H2,32,33,34)(H2,35,36,39)
• InChIKey: YPDIWVWHMJNPKO-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 101.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]phenyl]urea?

The IUPAC name of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]phenyl]urea (CID 168833204) is 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]phenyl]urea.

What is the SMILES notation for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]phenyl]urea?

The canonical SMILES for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]phenyl]urea is CN1CCC(Cc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)cc3F)cc2F)CC1.

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

The InChIKey is YPDIWVWHMJNPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O/c1-37-10-8-17(9-11-37)12-19-2-4-20(14-23(19)30)35-29(39)36-25-7-3-18(13-24(25)31)22-15-38(21-5-6-21)28-26(22)27(32)33-16-34-28/h2-4,7,13-17,21H,5-6,8-12H2,1H3,(H2,32,33,34)(H2,35,36,39).

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

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]phenyl]urea has a molecular weight of 531.61 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-[3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]phenyl]urea is sourced from PubChem (CID 168833204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).