tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate

C31H37N5O5S2 — CID 122648795

IUPACtert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCOc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc2scc(-c3ccccc3N(C)S(C)(=O)=O)c2n1
InChIInChI=1S/C31H37N5O5S2/c1-31(2,3)41-30(37)36-15-13-20(14-16-36)21-11-12-24(26(17-21)40-5)33-29-32-18-27-28(34-29)23(19-42-27)22-9-7-8-10-25(22)35(4)43(6,38)39/h7-12,17-20H,13-16H2,1-6H3,(H,32,33,34)
InChIKeyMXUOORKMHKNRQU-UHFFFAOYSA-N
MW623.80 g/mol
LogP6.62
Rot. Bonds7

About tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 122648795) has the molecular formula C31H37N5O5S2 and a molecular weight of 623.80 g/mol. Its IUPAC name is tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
PubChem CID122648795
Molecular FormulaC31H37N5O5S2
Molecular Weight623.80 g/mol
Exact Mass623.22
IUPAC Nametert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCOc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc2scc(-c3ccccc3N(C)S(C)(=O)=O)c2n1
InChIInChI=1S/C31H37N5O5S2/c1-31(2,3)41-30(37)36-15-13-20(14-16-36)21-11-12-24(26(17-21)40-5)33-29-32-18-27-28(34-29)23(19-42-27)22-9-7-8-10-25(22)35(4)43(6,38)39/h7-12,17-20H,13-16H2,1-6H3,(H,32,33,34)
InChIKeyMXUOORKMHKNRQU-UHFFFAOYSA-N
XLogP6.62
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.80
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 4-[4-[[5-bromo-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate
CID 158127464
tert-butyl 4-[4-[[7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;7-(2-methoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)thieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 161093133
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-[1-(2-hydroxypropyl)piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 66711604
tert-butyl 4-[4-[[4-(4-amino-4-oxo-2-phenylbutyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-1-carboxylate
CID 123362722
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-[7-[[8-(2-methoxyphenyl)quinazolin-2-yl]amino]-2,2-dimethyl-3H-1-benzofuran-4-yl]piperidine-1-carboxylate
CID 122648841
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperidine-1-carboxylate
CID 86675844
N-(2,4-dimethoxyphenyl)-7-phenylthieno[3,2-d]pyrimidin-2-amine
CID 42628931
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is COc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc2scc(-c3ccccc3N(C)S(C)(=O)=O)c2n1.
What is the InChIKey of tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The InChIKey is MXUOORKMHKNRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O5S2/c1-31(2,3)41-30(37)36-15-13-20(14-16-36)21-11-12-24(26(17-21)40-5)33-29-32-18-27-28(34-29)23(19-42-27)22-9-7-8-10-25(22)35(4)43(6,38)39/h7-12,17-20H,13-16H2,1-6H3,(H,32,33,34).
What are the key properties of tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 623.80 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-methoxy-4-[[7-[2-[methyl(methylsulfonyl)amino]phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 122648795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).