N-[1-[4-[2-[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-[2-(methylamino)acetyl]piperazine-1-carboxamide

C27H38N8O3 — CID 154650828

About N-[1-[4-[2-[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-[2-(methylamino)acetyl]piperazine-1-carboxamide

N-[1-[4-[2-[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-[2-(methylamino)acetyl]piperazine-1-carboxamide (PubChem CID 154650828) has the molecular formula C27H38N8O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-[1-[4-[2-[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-[2-(methylamino)acetyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[2-[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-[2-(methylamino)acetyl]piperazine-1-carboxamide
• PubChem CID: 154650828
• Molecular Formula: C27H38N8O3
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.31
• IUPAC Name: N-[1-[4-[2-[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-[2-(methylamino)acetyl]piperazine-1-carboxamide
• SMILES: CNCC(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CC(C)N4C[C@@H]5C(CN)[C@@H]5C4)cc3)c(=O)n2)CC1
• InChI: InChI=1S/C27H38N8O3/c1-18(34-16-22-21(14-28)23(22)17-34)13-19-3-5-20(6-4-19)35-8-7-24(31-27(35)38)30-26(37)33-11-9-32(10-12-33)25(36)15-29-2/h3-8,18,21-23,29H,9-17,28H2,1-2H3,(H,30,31,37,38)/t18?,21?,22-,23+
• InChIKey: QXSBQXUPAGZUDR-ZWOFIOIWSA-N
• XLogP: 0.20
• TPSA: 128.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-[2-[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-[2-(methylamino)acetyl]piperazine-1-carboxamide (CID 154650828) is N-[1-[4-[2-[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-[2-(methylamino)acetyl]piperazine-1-carboxamide.

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

The canonical SMILES for N-[1-[4-[2-[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-[2-(methylamino)acetyl]piperazine-1-carboxamide is CNCC(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CC(C)N4C[C@@H]5C(CN)[C@@H]5C4)cc3)c(=O)n2)CC1.

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

The InChIKey is QXSBQXUPAGZUDR-ZWOFIOIWSA-N. The full InChI is InChI=1S/C27H38N8O3/c1-18(34-16-22-21(14-28)23(22)17-34)13-19-3-5-20(6-4-19)35-8-7-24(31-27(35)38)30-26(37)33-11-9-32(10-12-33)25(36)15-29-2/h3-8,18,21-23,29H,9-17,28H2,1-2H3,(H,30,31,37,38)/t18?,21?,22-,23+.

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

N-[1-[4-[2-[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-[2-(methylamino)acetyl]piperazine-1-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 0.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-[2-(methylamino)acetyl]piperazine-1-carboxamide is sourced from PubChem (CID 154650828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).