2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide

C32H39N9O — CID 166633570

About 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide

2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 166633570) has the molecular formula C32H39N9O and a molecular weight of 565.73 g/mol. Its IUPAC name is 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 166633570
• Molecular Formula: C32H39N9O
• Molecular Weight: 565.73 g/mol
• Exact Mass: 565.33
• IUPAC Name: 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1ccc(NC(=O)Cc2ccc(Nc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCN(C)CC4)n3)cc2)cc1
• InChI: InChI=1S/C32H39N9O/c1-21(2)23-8-12-25(13-9-23)33-31(42)18-22-4-10-26(11-5-22)34-32-36-28(35-29-19-27(38-39-29)24-6-7-24)20-30(37-32)41-16-14-40(3)15-17-41/h4-5,8-13,19-21,24H,6-7,14-18H2,1-3H3,(H,33,42)(H3,34,35,36,37,38,39)
• InChIKey: LYLRYJNAMATEMF-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 114.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.73
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide (CID 166633570) is 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)Cc2ccc(Nc3nc(Nc4cc(C5CC5)[nH]n4)cc(N4CCN(C)CC4)n3)cc2)cc1.

What is the InChIKey of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is LYLRYJNAMATEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N9O/c1-21(2)23-8-12-25(13-9-23)33-31(42)18-22-4-10-26(11-5-22)34-32-36-28(35-29-19-27(38-39-29)24-6-7-24)20-30(37-32)41-16-14-40(3)15-17-41/h4-5,8-13,19-21,24H,6-7,14-18H2,1-3H3,(H,33,42)(H3,34,35,36,37,38,39).

What are the key properties of 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide?

2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 565.73 g/mol, XLogP of 5.62, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 166633570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).