1-[4-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;ethane;formamide

C29H48N8O3 — CID 154652510

About 1-[4-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;ethane;formamide

1-[4-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;ethane;formamide (PubChem CID 154652510) has the molecular formula C29H48N8O3 and a molecular weight of 556.76 g/mol. Its IUPAC name is 1-[4-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;ethane;formamide.

Molecular Properties

• Compound Name: 1-[4-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;ethane;formamide
• PubChem CID: 154652510
• Molecular Formula: C29H48N8O3
• Molecular Weight: 556.76 g/mol
• Exact Mass: 556.38
• IUPAC Name: 1-[4-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;ethane;formamide
• SMILES: CC.CC(C)(N)C(=O)N1CCN(c2ccn(-c3ccc(CCN4CCCC(CN)C4)cc3)c(=O)n2)CC1.NC=O
• InChI: InChI=1S/C26H39N7O2.C2H6.CH3NO/c1-26(2,28)24(34)32-16-14-31(15-17-32)23-10-13-33(25(35)29-23)22-7-5-20(6-8-22)9-12-30-11-3-4-21(18-27)19-30;1-2;2-1-3/h5-8,10,13,21H,3-4,9,11-12,14-19,27-28H2,1-2H3;1-2H3;1H,(H2,2,3)
• InChIKey: MKMFDPZSZREYTL-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 156.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.76
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;ethane;formamide?

The IUPAC name of 1-[4-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;ethane;formamide (CID 154652510) is 1-[4-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;ethane;formamide.

What is the SMILES notation for 1-[4-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;ethane;formamide?

The canonical SMILES for 1-[4-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;ethane;formamide is CC.CC(C)(N)C(=O)N1CCN(c2ccn(-c3ccc(CCN4CCCC(CN)C4)cc3)c(=O)n2)CC1.NC=O.

What is the InChIKey of 1-[4-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;ethane;formamide?

The InChIKey is MKMFDPZSZREYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O2.C2H6.CH3NO/c1-26(2,28)24(34)32-16-14-31(15-17-32)23-10-13-33(25(35)29-23)22-7-5-20(6-8-22)9-12-30-11-3-4-21(18-27)19-30;1-2;2-1-3/h5-8,10,13,21H,3-4,9,11-12,14-19,27-28H2,1-2H3;1-2H3;1H,(H2,2,3).

What are the key properties of 1-[4-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;ethane;formamide?

1-[4-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;ethane;formamide has a molecular weight of 556.76 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;ethane;formamide is sourced from PubChem (CID 154652510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).