tert-butyl N-[[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methylsulfonyl]carbamate

C30H40ClN7O5S — CID 160901866

IUPACtert-butyl N-[[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methylsulfonyl]carbamate
SMILESCOc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2CS(=O)(=O)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C30H40ClN7O5S/c1-30(2,3)43-29(39)36-44(40,41)19-20-9-7-8-10-24(20)33-27-23(31)18-32-28(35-27)34-25-12-11-22(17-26(25)42-6)38-15-13-21(14-16-38)37(4)5/h7-12,17-18,21H,13-16,19H2,1-6H3,(H,36,39)(H2,32,33,34,35)
InChIKeyWSNYOTGCEGVAOZ-UHFFFAOYSA-N
MW646.21 g/mol
LogP5.51
Rot. Bonds10

About tert-butyl N-[[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methylsulfonyl]carbamate

tert-butyl N-[[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methylsulfonyl]carbamate (PubChem CID 160901866) has the molecular formula C30H40ClN7O5S and a molecular weight of 646.21 g/mol. Its IUPAC name is tert-butyl N-[[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methylsulfonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methylsulfonyl]carbamate
PubChem CID160901866
Molecular FormulaC30H40ClN7O5S
Molecular Weight646.21 g/mol
Exact Mass645.25
IUPAC Nametert-butyl N-[[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methylsulfonyl]carbamate
SMILESCOc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2CS(=O)(=O)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C30H40ClN7O5S/c1-30(2,3)43-29(39)36-44(40,41)19-20-9-7-8-10-24(20)33-27-23(31)18-32-28(35-27)34-25-12-11-22(17-26(25)42-6)38-15-13-21(14-16-38)37(4)5/h7-12,17-18,21H,13-16,19H2,1-6H3,(H,36,39)(H2,32,33,34,35)
InChIKeyWSNYOTGCEGVAOZ-UHFFFAOYSA-N
XLogP5.51
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.21
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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
3-[1-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]propan-1-ol
CID 146926267
2-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
CID 87055760
1-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 155745153
2-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-hydroxy-2-oxoacetamide
CID 87055588
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylcyclohexa-1,5-dien-3-yn-1-yl)pyrimidine-2,4-diamine
CID 134345831
5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine
CID 11758267
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
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
N-[2-[[5-chloro-2-[4-[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497304
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
CID 11656686
1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 141445239

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methylsulfonyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methylsulfonyl]carbamate (CID 160901866) is tert-butyl N-[[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methylsulfonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methylsulfonyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methylsulfonyl]carbamate is COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2CS(=O)(=O)NC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methylsulfonyl]carbamate?
The InChIKey is WSNYOTGCEGVAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN7O5S/c1-30(2,3)43-29(39)36-44(40,41)19-20-9-7-8-10-24(20)33-27-23(31)18-32-28(35-27)34-25-12-11-22(17-26(25)42-6)38-15-13-21(14-16-38)37(4)5/h7-12,17-18,21H,13-16,19H2,1-6H3,(H,36,39)(H2,32,33,34,35).
What are the key properties of tert-butyl N-[[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methylsulfonyl]carbamate?
tert-butyl N-[[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methylsulfonyl]carbamate has a molecular weight of 646.21 g/mol, XLogP of 5.51, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methylsulfonyl]carbamate is sourced from PubChem (CID 160901866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).