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

C38H41ClN6O4S — CID 118426105

IUPACbenzyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methylamino]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(NC[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1
InChIInChI=1S/C38H41ClN6O4S/c39-34-24-41-37(43-36(34)33-25-45(35-17-8-7-16-32(33)35)50(47,48)31-14-5-2-6-15-31)42-30-13-9-12-28(22-30)23-40-29-18-20-44(21-19-29)38(46)49-26-27-10-3-1-4-11-27/h1-8,10-11,14-17,24-25,28-30,40H,9,12-13,18-23,26H2,(H,41,42,43)/t28-,30+/m0/s1
InChIKeyDKVZKWLPGUOZRA-MFMCTBQISA-N
MW713.30 g/mol
LogP7.35
Rot. Bonds10

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

benzyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methylamino]piperidine-1-carboxylate (PubChem CID 118426105) has the molecular formula C38H41ClN6O4S and a molecular weight of 713.30 g/mol. Its IUPAC name is benzyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methylamino]piperidine-1-carboxylate
PubChem CID118426105
Molecular FormulaC38H41ClN6O4S
Molecular Weight713.30 g/mol
Exact Mass712.26
IUPAC Namebenzyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methylamino]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(NC[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1
InChIInChI=1S/C38H41ClN6O4S/c39-34-24-41-37(43-36(34)33-25-45(35-17-8-7-16-32(33)35)50(47,48)31-14-5-2-6-15-31)42-30-13-9-12-28(22-30)23-40-29-18-20-44(21-19-29)38(46)49-26-27-10-3-1-4-11-27/h1-8,10-11,14-17,24-25,28-30,40H,9,12-13,18-23,26H2,(H,41,42,43)/t28-,30+/m0/s1
InChIKeyDKVZKWLPGUOZRA-MFMCTBQISA-N
XLogP7.35
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.30
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methylamino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methylamino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methylamino]piperidine-1-carboxylate (CID 118426105) is benzyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methylamino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methylamino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methylamino]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(NC[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1.
What is the InChIKey of benzyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methylamino]piperidine-1-carboxylate?
The InChIKey is DKVZKWLPGUOZRA-MFMCTBQISA-N. The full InChI is InChI=1S/C38H41ClN6O4S/c39-34-24-41-37(43-36(34)33-25-45(35-17-8-7-16-32(33)35)50(47,48)31-14-5-2-6-15-31)42-30-13-9-12-28(22-30)23-40-29-18-20-44(21-19-29)38(46)49-26-27-10-3-1-4-11-27/h1-8,10-11,14-17,24-25,28-30,40H,9,12-13,18-23,26H2,(H,41,42,43)/t28-,30+/m0/s1.
What are the key properties of benzyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methylamino]piperidine-1-carboxylate?
benzyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methylamino]piperidine-1-carboxylate has a molecular weight of 713.30 g/mol, XLogP of 7.35, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 118426105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).