benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate

C37H39ClN6O4S — CID 129279085

About benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate

benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate (PubChem CID 129279085) has the molecular formula C37H39ClN6O4S and a molecular weight of 699.28 g/mol. Its IUPAC name is benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate
• PubChem CID: 129279085
• Molecular Formula: C37H39ClN6O4S
• Molecular Weight: 699.28 g/mol
• Exact Mass: 698.24
• IUPAC Name: benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate
• SMILES: O=C(OCc1ccccc1)N1CCN(C[C@@H]2CCC[C@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1
• InChI: InChI=1S/C37H39ClN6O4S/c38-33-23-39-36(41-35(33)32-25-44(34-17-8-7-16-31(32)34)49(46,47)30-14-5-2-6-15-30)40-29-13-9-12-28(22-29)24-42-18-20-43(21-19-42)37(45)48-26-27-10-3-1-4-11-27/h1-8,10-11,14-17,23,25,28-29H,9,12-13,18-22,24,26H2,(H,39,40,41)/t28-,29+/m1/s1
• InChIKey: YSQCZJDTYUDEAK-WDYNHAJCSA-N
• XLogP: 6.91
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.28
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate (CID 129279085) is benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(C[C@@H]2CCC[C@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1.

What is the InChIKey of benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate?

The InChIKey is YSQCZJDTYUDEAK-WDYNHAJCSA-N. The full InChI is InChI=1S/C37H39ClN6O4S/c38-33-23-39-36(41-35(33)32-25-44(34-17-8-7-16-31(32)34)49(46,47)30-14-5-2-6-15-30)40-29-13-9-12-28(22-29)24-42-18-20-43(21-19-42)37(45)48-26-27-10-3-1-4-11-27/h1-8,10-11,14-17,23,25,28-29H,9,12-13,18-22,24,26H2,(H,39,40,41)/t28-,29+/m1/s1.

What are the key properties of benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate?

benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate has a molecular weight of 699.28 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129279085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).