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

C29H30F4N8O — CID 165404268

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

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-aminopiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 165404268) 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-aminopiperidin-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-aminopiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 165404268
• 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-aminopiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• SMILES: Nc1ncnc2c1c(-c1ccc(NC(=O)Nc3ccc(CN4CCC(N)CC4)c(C(F)(F)F)c3)c(F)c1)cn2C1CC1
• InChI: InChI=1S/C29H30F4N8O/c30-23-11-16(21-14-41(20-4-5-20)27-25(21)26(35)36-15-37-27)2-6-24(23)39-28(42)38-19-3-1-17(22(12-19)29(31,32)33)13-40-9-7-18(34)8-10-40/h1-3,6,11-12,14-15,18,20H,4-5,7-10,13,34H2,(H2,35,36,37)(H2,38,39,42)
• InChIKey: YLUWUIFHGRTELL-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 127.12 Ų
• H-Bond Donors: 4
• 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	5.74
H-Bond Donors ≤ 5	4
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-aminopiperidin-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-aminopiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 165404268) is 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-aminopiperidin-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-aminopiperidin-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-aminopiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is Nc1ncnc2c1c(-c1ccc(NC(=O)Nc3ccc(CN4CCC(N)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-aminopiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The InChIKey is YLUWUIFHGRTELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N8O/c30-23-11-16(21-14-41(20-4-5-20)27-25(21)26(35)36-15-37-27)2-6-24(23)39-28(42)38-19-3-1-17(22(12-19)29(31,32)33)13-40-9-7-18(34)8-10-40/h1-3,6,11-12,14-15,18,20H,4-5,7-10,13,34H2,(H2,35,36,37)(H2,38,39,42).

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

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-aminopiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 582.61 g/mol, XLogP of 5.74, 6 rotatable bonds, 4 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-aminopiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 165404268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).