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

C37H52ClN9O5S — CID 169086995

IUPACtert-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
SMILESCOc1cc(N2CCN(CC3CCN(C(=O)CNC(=O)OC(C)(C)C)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)=O)n1
InChIInChI=1S/C37H52ClN9O5S/c1-25-20-29(42-35-39-22-27(38)34(43-35)41-28-10-8-9-11-30(28)44(5)53(7)50)32(51-6)21-31(25)46-18-16-45(17-19-46)24-26-12-14-47(15-13-26)33(48)23-40-36(49)52-37(2,3)4/h8-11,20-22,26H,12-19,23-24H2,1-7H3,(H,40,49)(H2,39,41,42,43)
InChIKeyPVBHMAGMOLKLDC-UHFFFAOYSA-N
MW770.40 g/mol
LogP5.55
Rot. Bonds12

About 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

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 (PubChem CID 169086995) has the molecular formula C37H52ClN9O5S and a molecular weight of 770.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID169086995
Molecular FormulaC37H52ClN9O5S
Molecular Weight770.40 g/mol
Exact Mass769.35
IUPAC Nametert-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
SMILESCOc1cc(N2CCN(CC3CCN(C(=O)CNC(=O)OC(C)(C)C)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)=O)n1
InChIInChI=1S/C37H52ClN9O5S/c1-25-20-29(42-35-39-22-27(38)34(43-35)41-28-10-8-9-11-30(28)44(5)53(7)50)32(51-6)21-31(25)46-18-16-45(17-19-46)24-26-12-14-47(15-13-26)33(48)23-40-36(49)52-37(2,3)4/h8-11,20-22,26H,12-19,23-24H2,1-7H3,(H,40,49)(H2,39,41,42,43)
InChIKeyPVBHMAGMOLKLDC-UHFFFAOYSA-N
XLogP5.55
TPSA144.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.40
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 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
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
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
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
[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
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
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
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
2-[4-[4-[(4-carboxypiperidin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-5-chloro-4-[2-[methyl(sulfinato)amino]anilino]pyrimidine
CID 175455855
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
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 168750523

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCN(CC3CCN(C(=O)CNC(=O)OC(C)(C)C)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)=O)n1.
What is the InChIKey of 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?
The InChIKey is PVBHMAGMOLKLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52ClN9O5S/c1-25-20-29(42-35-39-22-27(38)34(43-35)41-28-10-8-9-11-30(28)44(5)53(7)50)32(51-6)21-31(25)46-18-16-45(17-19-46)24-26-12-14-47(15-13-26)33(48)23-40-36(49)52-37(2,3)4/h8-11,20-22,26H,12-19,23-24H2,1-7H3,(H,40,49)(H2,39,41,42,43).
What are the key properties of 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?
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 has a molecular weight of 770.40 g/mol, XLogP of 5.55, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169086995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).