1-[5-cyclopropyl-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]urea

C32H37N7O2 — CID 58396484

About 1-[5-cyclopropyl-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]urea

1-[5-cyclopropyl-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]urea (PubChem CID 58396484) has the molecular formula C32H37N7O2 and a molecular weight of 551.70 g/mol. Its IUPAC name is 1-[5-cyclopropyl-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-cyclopropyl-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]urea
• PubChem CID: 58396484
• Molecular Formula: C32H37N7O2
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.30
• IUPAC Name: 1-[5-cyclopropyl-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]urea
• SMILES: Cc1cc(NC(=O)Nc2cc(C3CC3)ccc2N(C)CCCN(C)C)ccc1Oc1ncccc1-c1ccncn1
• InChI: InChI=1S/C32H37N7O2/c1-22-19-25(11-13-30(22)41-31-26(7-5-15-34-31)27-14-16-33-21-35-27)36-32(40)37-28-20-24(23-8-9-23)10-12-29(28)39(4)18-6-17-38(2)3/h5,7,10-16,19-21,23H,6,8-9,17-18H2,1-4H3,(H2,36,37,40)
• InChIKey: GROYUTPKMGILEB-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.70
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyclopropyl-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]urea?

The IUPAC name of 1-[5-cyclopropyl-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]urea (CID 58396484) is 1-[5-cyclopropyl-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]urea.

What is the SMILES notation for 1-[5-cyclopropyl-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]urea?

The canonical SMILES for 1-[5-cyclopropyl-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]urea is Cc1cc(NC(=O)Nc2cc(C3CC3)ccc2N(C)CCCN(C)C)ccc1Oc1ncccc1-c1ccncn1.

What is the InChIKey of 1-[5-cyclopropyl-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]urea?

The InChIKey is GROYUTPKMGILEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O2/c1-22-19-25(11-13-30(22)41-31-26(7-5-15-34-31)27-14-16-33-21-35-27)36-32(40)37-28-20-24(23-8-9-23)10-12-29(28)39(4)18-6-17-38(2)3/h5,7,10-16,19-21,23H,6,8-9,17-18H2,1-4H3,(H2,36,37,40).

What are the key properties of 1-[5-cyclopropyl-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]urea?

1-[5-cyclopropyl-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]urea has a molecular weight of 551.70 g/mol, XLogP of 6.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-cyclopropyl-2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]urea is sourced from PubChem (CID 58396484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).