N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-[(2-piperazin-1-yl-2,5-dihydropyrimidin-4-yl)oxy]benzamide

C27H35FN6O5S — CID 91293116

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-[(2-piperazin-1-yl-2,5-dihydropyrimidin-4-yl)oxy]benzamide
SMILESCOc1c(NC(=O)c2ccc(F)c(OC3=NC(N4CCNCC4)N=CC3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C27H35FN6O5S/c1-27(2,3)18-15-20(24(38-4)21(16-18)33-40(5,36)37)31-25(35)17-6-7-19(28)22(14-17)39-23-8-9-30-26(32-23)34-12-10-29-11-13-34/h6-7,9,14-16,26,29,33H,8,10-13H2,1-5H3,(H,31,35)
InChIKeyLGPSRWORVIMCBB-UHFFFAOYSA-N
MW574.68 g/mol
LogP3.20
Rot. Bonds7

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-[(2-piperazin-1-yl-2,5-dihydropyrimidin-4-yl)oxy]benzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-[(2-piperazin-1-yl-2,5-dihydropyrimidin-4-yl)oxy]benzamide (PubChem CID 91293116) has the molecular formula C27H35FN6O5S and a molecular weight of 574.68 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-[(2-piperazin-1-yl-2,5-dihydropyrimidin-4-yl)oxy]benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-[(2-piperazin-1-yl-2,5-dihydropyrimidin-4-yl)oxy]benzamide
PubChem CID91293116
Molecular FormulaC27H35FN6O5S
Molecular Weight574.68 g/mol
Exact Mass574.24
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-[(2-piperazin-1-yl-2,5-dihydropyrimidin-4-yl)oxy]benzamide
SMILESCOc1c(NC(=O)c2ccc(F)c(OC3=NC(N4CCNCC4)N=CC3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C27H35FN6O5S/c1-27(2,3)18-15-20(24(38-4)21(16-18)33-40(5,36)37)31-25(35)17-6-7-19(28)22(14-17)39-23-8-9-30-26(32-23)34-12-10-29-11-13-34/h6-7,9,14-16,26,29,33H,8,10-13H2,1-5H3,(H,31,35)
InChIKeyLGPSRWORVIMCBB-UHFFFAOYSA-N
XLogP3.20
TPSA133.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-phenylmethoxybenzamide
CID 67491415
tert-butyl 4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 67491588
tert-butyl [4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazin-1-yl] carbonate
CID 67217445
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[6-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-yl]oxybenzamide
CID 46181594
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-phenylmethoxybenzamide
CID 67217582
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-(methylamino)pyrimidin-4-yl]oxybenzamide
CID 46181755
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yl-4,5-dihydrotriazol-1-yl)benzamide
CID 91312095
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide
CID 59495612
N-[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide
CID 87313743
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-chloro-3-[[2-[(1-methylpiperidin-4-yl)methyl]-4-pyridinyl]oxy]benzamide
CID 67217459
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(6-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide
CID 90704219
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-(3-methyl-2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide
CID 58624180

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-[(2-piperazin-1-yl-2,5-dihydropyrimidin-4-yl)oxy]benzamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-[(2-piperazin-1-yl-2,5-dihydropyrimidin-4-yl)oxy]benzamide (CID 91293116) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-[(2-piperazin-1-yl-2,5-dihydropyrimidin-4-yl)oxy]benzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-[(2-piperazin-1-yl-2,5-dihydropyrimidin-4-yl)oxy]benzamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-[(2-piperazin-1-yl-2,5-dihydropyrimidin-4-yl)oxy]benzamide is COc1c(NC(=O)c2ccc(F)c(OC3=NC(N4CCNCC4)N=CC3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-[(2-piperazin-1-yl-2,5-dihydropyrimidin-4-yl)oxy]benzamide?
The InChIKey is LGPSRWORVIMCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O5S/c1-27(2,3)18-15-20(24(38-4)21(16-18)33-40(5,36)37)31-25(35)17-6-7-19(28)22(14-17)39-23-8-9-30-26(32-23)34-12-10-29-11-13-34/h6-7,9,14-16,26,29,33H,8,10-13H2,1-5H3,(H,31,35).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-[(2-piperazin-1-yl-2,5-dihydropyrimidin-4-yl)oxy]benzamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-[(2-piperazin-1-yl-2,5-dihydropyrimidin-4-yl)oxy]benzamide has a molecular weight of 574.68 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-[(2-piperazin-1-yl-2,5-dihydropyrimidin-4-yl)oxy]benzamide is sourced from PubChem (CID 91293116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).