3-benzyl-1-[4-[[5-cyano-4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea

C36H38N10O2 — CID 166857125

About 3-benzyl-1-[4-[[5-cyano-4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea

3-benzyl-1-[4-[[5-cyano-4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (PubChem CID 166857125) has the molecular formula C36H38N10O2 and a molecular weight of 642.77 g/mol. Its IUPAC name is 3-benzyl-1-[4-[[5-cyano-4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 3-benzyl-1-[4-[[5-cyano-4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
• PubChem CID: 166857125
• Molecular Formula: C36H38N10O2
• Molecular Weight: 642.77 g/mol
• Exact Mass: 642.32
• IUPAC Name: 3-benzyl-1-[4-[[5-cyano-4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
• SMILES: C[C@H]1[C@@H](C(C)(C)O)CCN1c1nc(Nc2ccc(N(C(=O)NCc3ccccc3)c3ccc(-c4cnn(C)c4)cn3)cc2)ncc1C#N
• InChI: InChI=1S/C36H38N10O2/c1-24-31(36(2,3)48)16-17-45(24)33-27(18-37)21-39-34(43-33)42-29-11-13-30(14-12-29)46(35(47)40-19-25-8-6-5-7-9-25)32-15-10-26(20-38-32)28-22-41-44(4)23-28/h5-15,20-24,31,48H,16-17,19H2,1-4H3,(H,40,47)(H,39,42,43)/t24-,31-/m0/s1
• InChIKey: VHDXDVNYDSCLJY-DLLPINGYSA-N
• XLogP: 5.92
• TPSA: 148.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.77
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[4-[[5-cyano-4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

The IUPAC name of 3-benzyl-1-[4-[[5-cyano-4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (CID 166857125) is 3-benzyl-1-[4-[[5-cyano-4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.

What is the SMILES notation for 3-benzyl-1-[4-[[5-cyano-4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

The canonical SMILES for 3-benzyl-1-[4-[[5-cyano-4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is C[C@H]1[C@@H](C(C)(C)O)CCN1c1nc(Nc2ccc(N(C(=O)NCc3ccccc3)c3ccc(-c4cnn(C)c4)cn3)cc2)ncc1C#N.

What is the InChIKey of 3-benzyl-1-[4-[[5-cyano-4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

The InChIKey is VHDXDVNYDSCLJY-DLLPINGYSA-N. The full InChI is InChI=1S/C36H38N10O2/c1-24-31(36(2,3)48)16-17-45(24)33-27(18-37)21-39-34(43-33)42-29-11-13-30(14-12-29)46(35(47)40-19-25-8-6-5-7-9-25)32-15-10-26(20-38-32)28-22-41-44(4)23-28/h5-15,20-24,31,48H,16-17,19H2,1-4H3,(H,40,47)(H,39,42,43)/t24-,31-/m0/s1.

What are the key properties of 3-benzyl-1-[4-[[5-cyano-4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?

3-benzyl-1-[4-[[5-cyano-4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea has a molecular weight of 642.77 g/mol, XLogP of 5.92, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[4-[[5-cyano-4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is sourced from PubChem (CID 166857125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).