4-(2-amino-2-methylpropanoyl)-N-[1-[3-[2-[4-(methylamino)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

C27H40N8O3 — CID 154652285

About 4-(2-amino-2-methylpropanoyl)-N-[1-[3-[2-[4-(methylamino)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

4-(2-amino-2-methylpropanoyl)-N-[1-[3-[2-[4-(methylamino)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 154652285) has the molecular formula C27H40N8O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 4-(2-amino-2-methylpropanoyl)-N-[1-[3-[2-[4-(methylamino)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(2-amino-2-methylpropanoyl)-N-[1-[3-[2-[4-(methylamino)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
• PubChem CID: 154652285
• Molecular Formula: C27H40N8O3
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.32
• IUPAC Name: 4-(2-amino-2-methylpropanoyl)-N-[1-[3-[2-[4-(methylamino)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
• SMILES: CNC1CCN(CCc2cccc(-n3ccc(NC(=O)N4CCN(C(=O)C(C)(C)N)CC4)nc3=O)c2)CC1
• InChI: InChI=1S/C27H40N8O3/c1-27(2,28)24(36)33-15-17-34(18-16-33)25(37)30-23-10-14-35(26(38)31-23)22-6-4-5-20(19-22)7-11-32-12-8-21(29-3)9-13-32/h4-6,10,14,19,21,29H,7-9,11-13,15-18,28H2,1-3H3,(H,30,31,37,38)
• InChIKey: DOTJTZMMLOCBPH-UHFFFAOYSA-N
• XLogP: 0.87
• TPSA: 128.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-methylpropanoyl)-N-[1-[3-[2-[4-(methylamino)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The IUPAC name of 4-(2-amino-2-methylpropanoyl)-N-[1-[3-[2-[4-(methylamino)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (CID 154652285) is 4-(2-amino-2-methylpropanoyl)-N-[1-[3-[2-[4-(methylamino)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

What is the SMILES notation for 4-(2-amino-2-methylpropanoyl)-N-[1-[3-[2-[4-(methylamino)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The canonical SMILES for 4-(2-amino-2-methylpropanoyl)-N-[1-[3-[2-[4-(methylamino)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is CNC1CCN(CCc2cccc(-n3ccc(NC(=O)N4CCN(C(=O)C(C)(C)N)CC4)nc3=O)c2)CC1.

What is the InChIKey of 4-(2-amino-2-methylpropanoyl)-N-[1-[3-[2-[4-(methylamino)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The InChIKey is DOTJTZMMLOCBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N8O3/c1-27(2,28)24(36)33-15-17-34(18-16-33)25(37)30-23-10-14-35(26(38)31-23)22-6-4-5-20(19-22)7-11-32-12-8-21(29-3)9-13-32/h4-6,10,14,19,21,29H,7-9,11-13,15-18,28H2,1-3H3,(H,30,31,37,38).

What are the key properties of 4-(2-amino-2-methylpropanoyl)-N-[1-[3-[2-[4-(methylamino)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

4-(2-amino-2-methylpropanoyl)-N-[1-[3-[2-[4-(methylamino)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 524.67 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-2-methylpropanoyl)-N-[1-[3-[2-[4-(methylamino)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 154652285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).