benzyl 4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate

C38H47ClN8O4S — CID 169086960

IUPACbenzyl 4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCOc1cc(N2CCC(CN3CCN(C(=O)OCc4ccccc4)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)=O)n1
InChIInChI=1S/C38H47ClN8O4S/c1-27-22-32(42-37-40-24-30(39)36(43-37)41-31-12-8-9-13-33(31)44(2)52(4)49)35(50-3)23-34(27)46-16-14-28(15-17-46)25-45-18-20-47(21-19-45)38(48)51-26-29-10-6-5-7-11-29/h5-13,22-24,28H,14-21,25-26H2,1-4H3,(H2,40,41,42,43)
InChIKeyYLMOLTPRZWPDCX-UHFFFAOYSA-N
MW747.37 g/mol
LogP6.83
Rot. Bonds12

About benzyl 4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate

benzyl 4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 169086960) has the molecular formula C38H47ClN8O4S and a molecular weight of 747.37 g/mol. Its IUPAC name is benzyl 4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID169086960
Molecular FormulaC38H47ClN8O4S
Molecular Weight747.37 g/mol
Exact Mass746.31
IUPAC Namebenzyl 4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCOc1cc(N2CCC(CN3CCN(C(=O)OCc4ccccc4)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)=O)n1
InChIInChI=1S/C38H47ClN8O4S/c1-27-22-32(42-37-40-24-30(39)36(43-37)41-31-12-8-9-13-33(31)44(2)52(4)49)35(50-3)23-34(27)46-16-14-28(15-17-46)25-45-18-20-47(21-19-45)38(48)51-26-29-10-6-5-7-11-29/h5-13,22-24,28H,14-21,25-26H2,1-4H3,(H2,40,41,42,43)
InChIKeyYLMOLTPRZWPDCX-UHFFFAOYSA-N
XLogP6.83
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.37
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze benzyl 4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[[4-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 169086951
benzyl 4-[[4-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 169087008
tert-butyl N-[2-[4-[[4-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 169086995
[4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl] benzoate
CID 170034768
tert-butyl N-[(2S)-1-[4-[[4-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 169286932
2-[4-[4-[(4-carboxypiperidin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-5-chloro-4-[2-[methyl(sulfinato)amino]anilino]pyrimidine
CID 175455855
tert-butyl 4-[[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 170034310
2-[3-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid
CID 169086959
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 90656912
N-[2-[[2-[4-[4-[[1-(2-aminoacetyl)piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 162754287
N-[2-[[2-[4-[4-[[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 162754316
N-[2-[[5-chloro-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 170547374

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 169086960) is benzyl 4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate is COc1cc(N2CCC(CN3CCN(C(=O)OCc4ccccc4)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)=O)n1.
What is the InChIKey of benzyl 4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is YLMOLTPRZWPDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47ClN8O4S/c1-27-22-32(42-37-40-24-30(39)36(43-37)41-31-12-8-9-13-33(31)44(2)52(4)49)35(50-3)23-34(27)46-16-14-28(15-17-46)25-45-18-20-47(21-19-45)38(48)51-26-29-10-6-5-7-11-29/h5-13,22-24,28H,14-21,25-26H2,1-4H3,(H2,40,41,42,43).
What are the key properties of benzyl 4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
benzyl 4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 747.37 g/mol, XLogP of 6.83, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 169086960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).