N-[1-[4-[(2S)-2-amino-3-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylbut-1-en-2-yl)piperazine-1-carboxamide

C29H41N9O3 — CID 154650347

About N-[1-[4-[(2S)-2-amino-3-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylbut-1-en-2-yl)piperazine-1-carboxamide

N-[1-[4-[(2S)-2-amino-3-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylbut-1-en-2-yl)piperazine-1-carboxamide (PubChem CID 154650347) has the molecular formula C29H41N9O3 and a molecular weight of 563.71 g/mol. Its IUPAC name is N-[1-[4-[(2S)-2-amino-3-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylbut-1-en-2-yl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[(2S)-2-amino-3-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylbut-1-en-2-yl)piperazine-1-carboxamide
• PubChem CID: 154650347
• Molecular Formula: C29H41N9O3
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.33
• IUPAC Name: N-[1-[4-[(2S)-2-amino-3-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylbut-1-en-2-yl)piperazine-1-carboxamide
• SMILES: C=C(N1CCN(C(=O)Nc2ccn(-c3ccc(C[C@H](N)C(=O)N4CC5CC5(CN)C4)cc3)c(=O)n2)CC1)C(C)(C)N
• InChI: InChI=1S/C29H41N9O3/c1-19(28(2,3)32)35-10-12-36(13-11-35)26(40)33-24-8-9-38(27(41)34-24)22-6-4-20(5-7-22)14-23(31)25(39)37-16-21-15-29(21,17-30)18-37/h4-9,21,23H,1,10-18,30-32H2,2-3H3,(H,33,34,40,41)/t21?,23-,29?/m0/s1
• InChIKey: PMZGRPSWQHUCSP-ICFHYRHXSA-N
• XLogP: 0.31
• TPSA: 168.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(2S)-2-amino-3-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylbut-1-en-2-yl)piperazine-1-carboxamide?

The IUPAC name of N-[1-[4-[(2S)-2-amino-3-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylbut-1-en-2-yl)piperazine-1-carboxamide (CID 154650347) is N-[1-[4-[(2S)-2-amino-3-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylbut-1-en-2-yl)piperazine-1-carboxamide.

What is the SMILES notation for N-[1-[4-[(2S)-2-amino-3-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylbut-1-en-2-yl)piperazine-1-carboxamide?

The canonical SMILES for N-[1-[4-[(2S)-2-amino-3-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylbut-1-en-2-yl)piperazine-1-carboxamide is C=C(N1CCN(C(=O)Nc2ccn(-c3ccc(C[C@H](N)C(=O)N4CC5CC5(CN)C4)cc3)c(=O)n2)CC1)C(C)(C)N.

What is the InChIKey of N-[1-[4-[(2S)-2-amino-3-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylbut-1-en-2-yl)piperazine-1-carboxamide?

The InChIKey is PMZGRPSWQHUCSP-ICFHYRHXSA-N. The full InChI is InChI=1S/C29H41N9O3/c1-19(28(2,3)32)35-10-12-36(13-11-35)26(40)33-24-8-9-38(27(41)34-24)22-6-4-20(5-7-22)14-23(31)25(39)37-16-21-15-29(21,17-30)18-37/h4-9,21,23H,1,10-18,30-32H2,2-3H3,(H,33,34,40,41)/t21?,23-,29?/m0/s1.

What are the key properties of N-[1-[4-[(2S)-2-amino-3-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylbut-1-en-2-yl)piperazine-1-carboxamide?

N-[1-[4-[(2S)-2-amino-3-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylbut-1-en-2-yl)piperazine-1-carboxamide has a molecular weight of 563.71 g/mol, XLogP of 0.31, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[(2S)-2-amino-3-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-amino-3-methylbut-1-en-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 154650347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).