N-[1-[4-[2-[(2-amino-7-azaspiro[3.5]nonan-7-yl)amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

C29H43N9O3 — CID 167383440

About N-[1-[4-[2-[(2-amino-7-azaspiro[3.5]nonan-7-yl)amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

N-[1-[4-[2-[(2-amino-7-azaspiro[3.5]nonan-7-yl)amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 167383440) has the molecular formula C29H43N9O3 and a molecular weight of 565.72 g/mol. Its IUPAC name is N-[1-[4-[2-[(2-amino-7-azaspiro[3.5]nonan-7-yl)amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[2-[(2-amino-7-azaspiro[3.5]nonan-7-yl)amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• PubChem CID: 167383440
• Molecular Formula: C29H43N9O3
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.35
• IUPAC Name: N-[1-[4-[2-[(2-amino-7-azaspiro[3.5]nonan-7-yl)amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• SMILES: CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CCNN4CCC5(CC4)CC(N)C5)cc3)c(=O)n2)CC1
• InChI: InChI=1S/C29H43N9O3/c1-28(2,31)25(39)35-15-17-36(18-16-35)26(40)33-24-8-12-38(27(41)34-24)23-5-3-21(4-6-23)7-11-32-37-13-9-29(10-14-37)19-22(30)20-29/h3-6,8,12,22,32H,7,9-11,13-20,30-31H2,1-2H3,(H,33,34,40,41)
• InChIKey: QZWKRKHHBOFVDO-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 154.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[(2-amino-7-azaspiro[3.5]nonan-7-yl)amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The IUPAC name of N-[1-[4-[2-[(2-amino-7-azaspiro[3.5]nonan-7-yl)amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (CID 167383440) is N-[1-[4-[2-[(2-amino-7-azaspiro[3.5]nonan-7-yl)amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

What is the SMILES notation for N-[1-[4-[2-[(2-amino-7-azaspiro[3.5]nonan-7-yl)amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The canonical SMILES for N-[1-[4-[2-[(2-amino-7-azaspiro[3.5]nonan-7-yl)amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CCNN4CCC5(CC4)CC(N)C5)cc3)c(=O)n2)CC1.

What is the InChIKey of N-[1-[4-[2-[(2-amino-7-azaspiro[3.5]nonan-7-yl)amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The InChIKey is QZWKRKHHBOFVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N9O3/c1-28(2,31)25(39)35-15-17-36(18-16-35)26(40)33-24-8-12-38(27(41)34-24)23-5-3-21(4-6-23)7-11-32-37-13-9-29(10-14-37)19-22(30)20-29/h3-6,8,12,22,32H,7,9-11,13-20,30-31H2,1-2H3,(H,33,34,40,41).

What are the key properties of N-[1-[4-[2-[(2-amino-7-azaspiro[3.5]nonan-7-yl)amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

N-[1-[4-[2-[(2-amino-7-azaspiro[3.5]nonan-7-yl)amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 565.72 g/mol, XLogP of 0.90, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-[(2-amino-7-azaspiro[3.5]nonan-7-yl)amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 167383440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).