N-[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

C20H28N6O2 — CID 95859973

About N-[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

N-[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide (PubChem CID 95859973) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
• PubChem CID: 95859973
• Molecular Formula: C20H28N6O2
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.23
• IUPAC Name: N-[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
• SMILES: C[C@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)NC[C@H]1C[C@@H]2C=C[C@H]1C2
• InChI: InChI=1S/C20H28N6O2/c1-14(18(27)23-13-17-12-15-3-4-16(17)11-15)24-20(28)26-9-7-25(8-10-26)19-21-5-2-6-22-19/h2-6,14-17H,7-13H2,1H3,(H,23,27)(H,24,28)/t14-,15+,16-,17+/m0/s1
• InChIKey: LIPDXHWFRIOSGB-VVLHAWIVSA-N
• XLogP: 1.03
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?

The IUPAC name of N-[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide (CID 95859973) is N-[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide is C[C@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)NC[C@H]1C[C@@H]2C=C[C@H]1C2.

What is the InChIKey of N-[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?

The InChIKey is LIPDXHWFRIOSGB-VVLHAWIVSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-14(18(27)23-13-17-12-15-3-4-16(17)11-15)24-20(28)26-9-7-25(8-10-26)19-21-5-2-6-22-19/h2-6,14-17H,7-13H2,1H3,(H,23,27)(H,24,28)/t14-,15+,16-,17+/m0/s1.

What are the key properties of N-[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?

N-[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 95859973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).