3-benzyl-1-[1-[[5-cyano-4-[5-methyl-6-[methyl(propyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]azepan-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea

C38H44N12O — CID 139550276

About 3-benzyl-1-[1-[[5-cyano-4-[5-methyl-6-[methyl(propyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]azepan-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea

3-benzyl-1-[1-[[5-cyano-4-[5-methyl-6-[methyl(propyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]azepan-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (PubChem CID 139550276) has the molecular formula C38H44N12O and a molecular weight of 684.85 g/mol. Its IUPAC name is 3-benzyl-1-[1-[[5-cyano-4-[5-methyl-6-[methyl(propyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]azepan-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 3-benzyl-1-[1-[[5-cyano-4-[5-methyl-6-[methyl(propyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]azepan-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
• PubChem CID: 139550276
• Molecular Formula: C38H44N12O
• Molecular Weight: 684.85 g/mol
• Exact Mass: 684.38
• IUPAC Name: 3-benzyl-1-[1-[[5-cyano-4-[5-methyl-6-[methyl(propyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]azepan-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
• SMILES: CCCN(C)c1ncc(-c2nc(NN3CCCC(N(C(=O)NCc4ccccc4)c4ccc(-c5cnn(C)c5)cn4)CC3)ncc2C#N)cc1C
• InChI: InChI=1S/C38H44N12O/c1-5-16-47(3)36-27(2)19-30(23-41-36)35-31(20-39)24-42-37(45-35)46-49-17-9-12-33(15-18-49)50(38(51)43-21-28-10-7-6-8-11-28)34-14-13-29(22-40-34)32-25-44-48(4)26-32/h6-8,10-11,13-14,19,22-26,33H,5,9,12,15-18,21H2,1-4H3,(H,43,51)(H,42,45,46)
• InChIKey: ISCHPYHQQUZVEF-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 144.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.85
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[1-[[5-cyano-4-[5-methyl-6-[methyl(propyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]azepan-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

The IUPAC name of 3-benzyl-1-[1-[[5-cyano-4-[5-methyl-6-[methyl(propyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]azepan-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (CID 139550276) is 3-benzyl-1-[1-[[5-cyano-4-[5-methyl-6-[methyl(propyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]azepan-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.

What is the SMILES notation for 3-benzyl-1-[1-[[5-cyano-4-[5-methyl-6-[methyl(propyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]azepan-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

The canonical SMILES for 3-benzyl-1-[1-[[5-cyano-4-[5-methyl-6-[methyl(propyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]azepan-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is CCCN(C)c1ncc(-c2nc(NN3CCCC(N(C(=O)NCc4ccccc4)c4ccc(-c5cnn(C)c5)cn4)CC3)ncc2C#N)cc1C.

What is the InChIKey of 3-benzyl-1-[1-[[5-cyano-4-[5-methyl-6-[methyl(propyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]azepan-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

The InChIKey is ISCHPYHQQUZVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N12O/c1-5-16-47(3)36-27(2)19-30(23-41-36)35-31(20-39)24-42-37(45-35)46-49-17-9-12-33(15-18-49)50(38(51)43-21-28-10-7-6-8-11-28)34-14-13-29(22-40-34)32-25-44-48(4)26-32/h6-8,10-11,13-14,19,22-26,33H,5,9,12,15-18,21H2,1-4H3,(H,43,51)(H,42,45,46).

What are the key properties of 3-benzyl-1-[1-[[5-cyano-4-[5-methyl-6-[methyl(propyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]azepan-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

3-benzyl-1-[1-[[5-cyano-4-[5-methyl-6-[methyl(propyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]azepan-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea has a molecular weight of 684.85 g/mol, XLogP of 5.96, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[1-[[5-cyano-4-[5-methyl-6-[methyl(propyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]azepan-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is sourced from PubChem (CID 139550276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).