tert-butyl N-[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-N-methylcarbamate

C28H35FN6O4S — CID 68586421

IUPACtert-butyl N-[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-N-methylcarbamate
SMILESCc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCC(N(C)C(=O)OC(C)(C)C)CC4)cc3)n2)ccc1F
InChIInChI=1S/C28H35FN6O4S/c1-19-18-21(8-11-24(19)29)31-25-12-15-30-26(33-25)32-20-6-9-23(10-7-20)40(37,38)35-16-13-22(14-17-35)34(5)27(36)39-28(2,3)4/h6-12,15,18,22H,13-14,16-17H2,1-5H3,(H2,30,31,32,33)
InChIKeyNMTBBLDJHPTKGY-UHFFFAOYSA-N
MW570.69 g/mol
LogP5.43
Rot. Bonds7

About tert-butyl N-[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-N-methylcarbamate

tert-butyl N-[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-N-methylcarbamate (PubChem CID 68586421) has the molecular formula C28H35FN6O4S and a molecular weight of 570.69 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-N-methylcarbamate
PubChem CID68586421
Molecular FormulaC28H35FN6O4S
Molecular Weight570.69 g/mol
Exact Mass570.24
IUPAC Nametert-butyl N-[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-N-methylcarbamate
SMILESCc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCC(N(C)C(=O)OC(C)(C)C)CC4)cc3)n2)ccc1F
InChIInChI=1S/C28H35FN6O4S/c1-19-18-21(8-11-24(19)29)31-25-12-15-30-26(33-25)32-20-6-9-23(10-7-20)40(37,38)35-16-13-22(14-17-35)34(5)27(36)39-28(2,3)4/h6-12,15,18,22H,13-14,16-17H2,1-5H3,(H2,30,31,32,33)
InChIKeyNMTBBLDJHPTKGY-UHFFFAOYSA-N
XLogP5.43
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
CID 59274695
[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-(3-fluoro-4-pyridinyl)methanol
CID 59274746
tert-butyl N-[1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]-N-methylcarbamate
CID 68585861
1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyrrolidin-1-ylmethyl)azetidin-3-ol
CID 59274825
4-[(4,4-difluoropiperidin-1-yl)methyl]-1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-ol
CID 59274897
4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[3-[[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
CID 59274920
4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide;methane
CID 87742340
4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]benzenesulfonamide
CID 59828445
3-[[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidin-4-yl]-methylamino]-N,N-dimethylpropanamide
CID 143736262
4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 141211169
2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 59274781
4-N-(4-fluorophenyl)-2-N-[4-(4-pyridin-2-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine
CID 59274788

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-N-methylcarbamate (CID 68586421) is tert-butyl N-[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-N-methylcarbamate is Cc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCC(N(C)C(=O)OC(C)(C)C)CC4)cc3)n2)ccc1F.
What is the InChIKey of tert-butyl N-[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-N-methylcarbamate?
The InChIKey is NMTBBLDJHPTKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O4S/c1-19-18-21(8-11-24(19)29)31-25-12-15-30-26(33-25)32-20-6-9-23(10-7-20)40(37,38)35-16-13-22(14-17-35)34(5)27(36)39-28(2,3)4/h6-12,15,18,22H,13-14,16-17H2,1-5H3,(H2,30,31,32,33).
What are the key properties of tert-butyl N-[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-N-methylcarbamate has a molecular weight of 570.69 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 68586421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).