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

C25H32F2N8O3 — CID 155006539

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

N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3,5-difluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 155006539) has the molecular formula C25H32F2N8O3 and a molecular weight of 530.58 g/mol. Its IUPAC name is N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3,5-difluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3,5-difluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• PubChem CID: 155006539
• Molecular Formula: C25H32F2N8O3
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.26
• IUPAC Name: N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3,5-difluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• SMILES: CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3cc(F)c(CN4CC5C(N)[C@@H]5C4)c(F)c3)c(=O)n2)CC1
• InChI: InChI=1S/C25H32F2N8O3/c1-25(2,29)22(36)33-5-7-34(8-6-33)23(37)30-20-3-4-35(24(38)31-20)14-9-18(26)17(19(27)10-14)13-32-11-15-16(12-32)21(15)28/h3-4,9-10,15-16,21H,5-8,11-13,28-29H2,1-2H3,(H,30,31,37,38)/t15-,16?,21?/m1/s1
• InChIKey: QJCCCPVWDYIZGY-IZINQKCZSA-N
• XLogP: 0.31
• TPSA: 142.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3,5-difluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (CID 155006539) is N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3,5-difluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

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

The canonical SMILES for N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3,5-difluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3cc(F)c(CN4CC5C(N)[C@@H]5C4)c(F)c3)c(=O)n2)CC1.

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

The InChIKey is QJCCCPVWDYIZGY-IZINQKCZSA-N. The full InChI is InChI=1S/C25H32F2N8O3/c1-25(2,29)22(36)33-5-7-34(8-6-33)23(37)30-20-3-4-35(24(38)31-20)14-9-18(26)17(19(27)10-14)13-32-11-15-16(12-32)21(15)28/h3-4,9-10,15-16,21H,5-8,11-13,28-29H2,1-2H3,(H,30,31,37,38)/t15-,16?,21?/m1/s1.

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

N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3,5-difluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 530.58 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3,5-difluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 155006539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).