2-methylpropan-2-yl 4-[[3-[[4-chloro-6-[[(2S)-1-(dimethylamino)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate

C31H37ClN9O3+ — CID 162459818

About 2-methylpropan-2-yl 4-[[3-[[4-chloro-6-[[(2S)-1-(dimethylamino)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate

2-methylpropan-2-yl 4-[[3-[[4-chloro-6-[[(2S)-1-(dimethylamino)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 162459818) has the molecular formula C31H37ClN9O3+ and a molecular weight of 619.15 g/mol. Its IUPAC name is 2-methylpropan-2-yl 4-[[3-[[4-chloro-6-[[(2S)-1-(dimethylamino)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropan-2-yl 4-[[3-[[4-chloro-6-[[(2S)-1-(dimethylamino)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 162459818
• Molecular Formula: C31H37ClN9O3+
• Molecular Weight: 619.15 g/mol
• Exact Mass: 618.27
• IUPAC Name: 2-methylpropan-2-yl 4-[[3-[[4-chloro-6-[[(2S)-1-(dimethylamino)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
• SMILES: [C-]#[N+]c1ccc(C[C@H](Nc2nc(Cl)nc(Nc3cccc(CN4CCN(C(=O)OC([CH2+])(C)C)CC4)c3)n2)C(=O)N(C)C)cc1
• InChI: InChI=1S/C31H37ClN9O3/c1-31(2,3)44-30(43)41-16-14-40(15-17-41)20-22-8-7-9-24(18-22)34-28-36-27(32)37-29(38-28)35-25(26(42)39(5)6)19-21-10-12-23(33-4)13-11-21/h7-13,18,25H,1,14-17,19-20H2,2-3,5-6H3,(H2,34,35,36,37,38)/q+1/t25-/m0/s1
• InChIKey: VRVQADHDYFSLBG-VWLOTQADSA-N
• XLogP: 4.80
• TPSA: 120.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.15
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropan-2-yl 4-[[3-[[4-chloro-6-[[(2S)-1-(dimethylamino)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of 2-methylpropan-2-yl 4-[[3-[[4-chloro-6-[[(2S)-1-(dimethylamino)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate (CID 162459818) is 2-methylpropan-2-yl 4-[[3-[[4-chloro-6-[[(2S)-1-(dimethylamino)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for 2-methylpropan-2-yl 4-[[3-[[4-chloro-6-[[(2S)-1-(dimethylamino)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for 2-methylpropan-2-yl 4-[[3-[[4-chloro-6-[[(2S)-1-(dimethylamino)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate is [C-]#[N+]c1ccc(C[C@H](Nc2nc(Cl)nc(Nc3cccc(CN4CCN(C(=O)OC([CH2+])(C)C)CC4)c3)n2)C(=O)N(C)C)cc1.

What is the InChIKey of 2-methylpropan-2-yl 4-[[3-[[4-chloro-6-[[(2S)-1-(dimethylamino)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is VRVQADHDYFSLBG-VWLOTQADSA-N. The full InChI is InChI=1S/C31H37ClN9O3/c1-31(2,3)44-30(43)41-16-14-40(15-17-41)20-22-8-7-9-24(18-22)34-28-36-27(32)37-29(38-28)35-25(26(42)39(5)6)19-21-10-12-23(33-4)13-11-21/h7-13,18,25H,1,14-17,19-20H2,2-3,5-6H3,(H2,34,35,36,37,38)/q+1/t25-/m0/s1.

What are the key properties of 2-methylpropan-2-yl 4-[[3-[[4-chloro-6-[[(2S)-1-(dimethylamino)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?

2-methylpropan-2-yl 4-[[3-[[4-chloro-6-[[(2S)-1-(dimethylamino)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 619.15 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropan-2-yl 4-[[3-[[4-chloro-6-[[(2S)-1-(dimethylamino)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 162459818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).