tert-butyl 4-[4-[[5-bromo-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate

C29H36BrN5O5S — CID 158127464

IUPACtert-butyl 4-[4-[[5-bromo-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate
SMILESCOc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc(Br)c(Nc2ccccc2CS(C)(=O)=O)n1
InChIInChI=1S/C29H36BrN5O5S/c1-29(2,3)40-28(36)35-14-12-19(13-15-35)20-10-11-24(25(16-20)39-4)33-27-31-17-22(30)26(34-27)32-23-9-7-6-8-21(23)18-41(5,37)38/h6-11,16-17,19H,12-15,18H2,1-5H3,(H2,31,32,33,34)
InChIKeyYDKIGGDOGCKSIU-UHFFFAOYSA-N
MW646.61 g/mol
LogP6.39
Rot. Bonds8

About tert-butyl 4-[4-[[5-bromo-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[5-bromo-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate (PubChem CID 158127464) has the molecular formula C29H36BrN5O5S and a molecular weight of 646.61 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-bromo-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-bromo-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate
PubChem CID158127464
Molecular FormulaC29H36BrN5O5S
Molecular Weight646.61 g/mol
Exact Mass645.16
IUPAC Nametert-butyl 4-[4-[[5-bromo-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate
SMILESCOc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc(Br)c(Nc2ccccc2CS(C)(=O)=O)n1
InChIInChI=1S/C29H36BrN5O5S/c1-29(2,3)40-28(36)35-14-12-19(13-15-35)20-10-11-24(25(16-20)39-4)33-27-31-17-22(30)26(34-27)32-23-9-7-6-8-21(23)18-41(5,37)38/h6-11,16-17,19H,12-15,18H2,1-5H3,(H2,31,32,33,34)
InChIKeyYDKIGGDOGCKSIU-UHFFFAOYSA-N
XLogP6.39
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.61
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 4-[4-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidine-1-carboxylate
CID 160858186
tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 122648795
[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497297
tert-butyl 4-[4-[[4-(4-amino-4-oxo-2-phenylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate
CID 123362722
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CID 146926267
tert-butyl N-[[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methylsulfonyl]carbamate
CID 160901866
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate
CID 86675844
tert-butyl 4-[1-[4-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 176856559
tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 118105704
tert-butyl 4-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate
CID 71232246
4-[2-[5-bromo-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
CID 149213168
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-bromo-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[5-bromo-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate (CID 158127464) is tert-butyl 4-[4-[[5-bromo-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[5-bromo-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[5-bromo-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate is COc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc(Br)c(Nc2ccccc2CS(C)(=O)=O)n1.
What is the InChIKey of tert-butyl 4-[4-[[5-bromo-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate?
The InChIKey is YDKIGGDOGCKSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrN5O5S/c1-29(2,3)40-28(36)35-14-12-19(13-15-35)20-10-11-24(25(16-20)39-4)33-27-31-17-22(30)26(34-27)32-23-9-7-6-8-21(23)18-41(5,37)38/h6-11,16-17,19H,12-15,18H2,1-5H3,(H2,31,32,33,34).
What are the key properties of tert-butyl 4-[4-[[5-bromo-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[5-bromo-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate has a molecular weight of 646.61 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[5-bromo-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 158127464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).