N-[1-[4-[2-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

C26H36N8O3 — CID 154650335

About N-[1-[4-[2-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

N-[1-[4-[2-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 154650335) has the molecular formula C26H36N8O3 and a molecular weight of 508.63 g/mol. Its IUPAC name is N-[1-[4-[2-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[2-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• PubChem CID: 154650335
• Molecular Formula: C26H36N8O3
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.29
• IUPAC Name: N-[1-[4-[2-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]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(CCN4C[C@@H]5C(N)[C@@H]5C4)cc3)c(=O)n2)CC1
• InChI: InChI=1S/C26H36N8O3/c1-26(2,28)23(35)32-11-13-33(14-12-32)24(36)29-21-8-10-34(25(37)30-21)18-5-3-17(4-6-18)7-9-31-15-19-20(16-31)22(19)27/h3-6,8,10,19-20,22H,7,9,11-16,27-28H2,1-2H3,(H,29,30,36,37)/t19-,20+,22?
• InChIKey: BWGINACTRIINFD-RLAPIPATSA-N
• XLogP: 0.08
• TPSA: 142.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The IUPAC name of N-[1-[4-[2-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (CID 154650335) is N-[1-[4-[2-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

What is the SMILES notation for N-[1-[4-[2-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The canonical SMILES for N-[1-[4-[2-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]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(CCN4C[C@@H]5C(N)[C@@H]5C4)cc3)c(=O)n2)CC1.

What is the InChIKey of N-[1-[4-[2-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The InChIKey is BWGINACTRIINFD-RLAPIPATSA-N. The full InChI is InChI=1S/C26H36N8O3/c1-26(2,28)23(35)32-11-13-33(14-12-32)24(36)29-21-8-10-34(25(37)30-21)18-5-3-17(4-6-18)7-9-31-15-19-20(16-31)22(19)27/h3-6,8,10,19-20,22H,7,9,11-16,27-28H2,1-2H3,(H,29,30,36,37)/t19-,20+,22?.

What are the key properties of N-[1-[4-[2-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

N-[1-[4-[2-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 508.63 g/mol, XLogP of 0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 154650335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).