1-cyclopropyl-3-[4-[2-[[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]urea

C26H30N8O — CID 68984298

About 1-cyclopropyl-3-[4-[2-[[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]urea

1-cyclopropyl-3-[4-[2-[[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]urea (PubChem CID 68984298) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[2-[[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[4-[2-[[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]urea
• PubChem CID: 68984298
• Molecular Formula: C26H30N8O
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.25
• IUPAC Name: 1-cyclopropyl-3-[4-[2-[[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]urea
• SMILES: Cc1cc(Nc2nccc(-c3ccc(NC(=O)NC4CC4)cc3)n2)cnc1N1C[C@@H]2C[C@H]1CN2C
• InChI: InChI=1S/C26H30N8O/c1-16-11-20(13-28-24(16)34-15-21-12-22(34)14-33(21)2)29-25-27-10-9-23(32-25)17-3-5-18(6-4-17)30-26(35)31-19-7-8-19/h3-6,9-11,13,19,21-22H,7-8,12,14-15H2,1-2H3,(H,27,29,32)(H2,30,31,35)/t21-,22-/m0/s1
• InChIKey: UVGSDCLRIPNBEH-VXKWHMMOSA-N
• XLogP: 3.77
• TPSA: 98.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[2-[[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]urea?

The IUPAC name of 1-cyclopropyl-3-[4-[2-[[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]urea (CID 68984298) is 1-cyclopropyl-3-[4-[2-[[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]urea.

What is the SMILES notation for 1-cyclopropyl-3-[4-[2-[[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]urea?

The canonical SMILES for 1-cyclopropyl-3-[4-[2-[[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]urea is Cc1cc(Nc2nccc(-c3ccc(NC(=O)NC4CC4)cc3)n2)cnc1N1C[C@@H]2C[C@H]1CN2C.

What is the InChIKey of 1-cyclopropyl-3-[4-[2-[[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]urea?

The InChIKey is UVGSDCLRIPNBEH-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H30N8O/c1-16-11-20(13-28-24(16)34-15-21-12-22(34)14-33(21)2)29-25-27-10-9-23(32-25)17-3-5-18(6-4-17)30-26(35)31-19-7-8-19/h3-6,9-11,13,19,21-22H,7-8,12,14-15H2,1-2H3,(H,27,29,32)(H2,30,31,35)/t21-,22-/m0/s1.

What are the key properties of 1-cyclopropyl-3-[4-[2-[[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]urea?

1-cyclopropyl-3-[4-[2-[[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]urea has a molecular weight of 470.58 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[4-[2-[[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]urea is sourced from PubChem (CID 68984298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).