benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]carbamate

C39H38ClN7O4S — CID 118425902

IUPACbenzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]carbamate
SMILESC[C@]1(NCc2ccc(NC(=O)OCc3ccccc3)cn2)CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C39H38ClN7O4S/c1-39(43-23-29-18-19-30(22-41-29)45-38(48)51-26-27-11-4-2-5-12-27)20-10-13-28(21-39)44-37-42-24-34(40)36(46-37)33-25-47(35-17-9-8-16-32(33)35)52(49,50)31-14-6-3-7-15-31/h2-9,11-12,14-19,22,24-25,28,43H,10,13,20-21,23,26H2,1H3,(H,45,48)(H,42,44,46)/t28-,39+/m1/s1
InChIKeyABVRAMGEKKXELH-DJRZPZLQSA-N
MW736.30 g/mol
LogP8.04
Rot. Bonds11

About benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]carbamate

benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]carbamate (PubChem CID 118425902) has the molecular formula C39H38ClN7O4S and a molecular weight of 736.30 g/mol. Its IUPAC name is benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]carbamate
PubChem CID118425902
Molecular FormulaC39H38ClN7O4S
Molecular Weight736.30 g/mol
Exact Mass735.24
IUPAC Namebenzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]carbamate
SMILESC[C@]1(NCc2ccc(NC(=O)OCc3ccccc3)cn2)CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C39H38ClN7O4S/c1-39(43-23-29-18-19-30(22-41-29)45-38(48)51-26-27-11-4-2-5-12-27)20-10-13-28(21-39)44-37-42-24-34(40)36(46-37)33-25-47(35-17-9-8-16-32(33)35)52(49,50)31-14-6-3-7-15-31/h2-9,11-12,14-19,22,24-25,28,43H,10,13,20-21,23,26H2,1H3,(H,45,48)(H,42,44,46)/t28-,39+/m1/s1
InChIKeyABVRAMGEKKXELH-DJRZPZLQSA-N
XLogP8.04
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.30
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]carbamate?
The IUPAC name of benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]carbamate (CID 118425902) is benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]carbamate is C[C@]1(NCc2ccc(NC(=O)OCc3ccccc3)cn2)CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]carbamate?
The InChIKey is ABVRAMGEKKXELH-DJRZPZLQSA-N. The full InChI is InChI=1S/C39H38ClN7O4S/c1-39(43-23-29-18-19-30(22-41-29)45-38(48)51-26-27-11-4-2-5-12-27)20-10-13-28(21-39)44-37-42-24-34(40)36(46-37)33-25-47(35-17-9-8-16-32(33)35)52(49,50)31-14-6-3-7-15-31/h2-9,11-12,14-19,22,24-25,28,43H,10,13,20-21,23,26H2,1H3,(H,45,48)(H,42,44,46)/t28-,39+/m1/s1.
What are the key properties of benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]carbamate?
benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]carbamate has a molecular weight of 736.30 g/mol, XLogP of 8.04, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 118425902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).