N-[5-tert-butyl-3-[(hydroxy-dimethyl-oxo-λ6-sulfanyl)amino]-2-methoxyphenyl]-4-methyl-3-[2-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxybenzamide

C32H46N6O5S — CID 91611552

IUPACN-[5-tert-butyl-3-[(hydroxy-dimethyl-oxo-λ6-sulfanyl)amino]-2-methoxyphenyl]-4-methyl-3-[2-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxybenzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(Oc3ccnc(CN(C)C4CCN(C)C4)n3)c2)cc(C(C)(C)C)cc1NS(C)(C)(=O)O
InChIInChI=1S/C32H46N6O5S/c1-21-10-11-22(16-27(21)43-29-12-14-33-28(35-29)20-38(6)24-13-15-37(5)19-24)31(39)34-25-17-23(32(2,3)4)18-26(30(25)42-7)36-44(8,9,40)41/h10-12,14,16-18,24H,13,15,19-20H2,1-9H3,(H,34,39)(H2,36,40,41)
InChIKeyWXVFVSYHHMNMDL-UHFFFAOYSA-N
MW626.82 g/mol
LogP5.15
Rot. Bonds10

About N-[5-tert-butyl-3-[(hydroxy-dimethyl-oxo-λ6-sulfanyl)amino]-2-methoxyphenyl]-4-methyl-3-[2-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxybenzamide

N-[5-tert-butyl-3-[(hydroxy-dimethyl-oxo-λ6-sulfanyl)amino]-2-methoxyphenyl]-4-methyl-3-[2-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxybenzamide (PubChem CID 91611552) has the molecular formula C32H46N6O5S and a molecular weight of 626.82 g/mol. Its IUPAC name is N-[5-tert-butyl-3-[(hydroxy-dimethyl-oxo-λ6-sulfanyl)amino]-2-methoxyphenyl]-4-methyl-3-[2-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-[(hydroxy-dimethyl-oxo-λ6-sulfanyl)amino]-2-methoxyphenyl]-4-methyl-3-[2-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxybenzamide
PubChem CID91611552
Molecular FormulaC32H46N6O5S
Molecular Weight626.82 g/mol
Exact Mass626.33
IUPAC NameN-[5-tert-butyl-3-[(hydroxy-dimethyl-oxo-λ6-sulfanyl)amino]-2-methoxyphenyl]-4-methyl-3-[2-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxybenzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(Oc3ccnc(CN(C)C4CCN(C)C4)n3)c2)cc(C(C)(C)C)cc1NS(C)(C)(=O)O
InChIInChI=1S/C32H46N6O5S/c1-21-10-11-22(16-27(21)43-29-12-14-33-28(35-29)20-38(6)24-13-15-37(5)19-24)31(39)34-25-17-23(32(2,3)4)18-26(30(25)42-7)36-44(8,9,40)41/h10-12,14,16-18,24H,13,15,19-20H2,1-9H3,(H,34,39)(H2,36,40,41)
InChIKeyWXVFVSYHHMNMDL-UHFFFAOYSA-N
XLogP5.15
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.82
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[5-tert-butyl-3-[(hydroxy-dimethyl-oxo-λ6-sulfanyl)amino]-2-methoxyphenyl]-4-methyl-3-[2-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxybenzamide with MolForge

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Related Compounds

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]-4-methyl-3-[2-(methylamino)pyrimidin-4-yl]oxybenzamide
CID 46181755
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-(2-cyclopropylethyl)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide
CID 148825168
N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methyl-3-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]benzamide
CID 143951251
tert-butyl 4-[[4-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylate
CID 67491683
6-[5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2-methylphenoxy]-N,N-dipropylpyrimidine-4-carboxamide
CID 143951202
[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-2-yl] methyl carbonate
CID 67217467
7-[2-[(dimethylamino)methyl]pyrimidin-4-yl]oxy-N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methylindole-2-carboxamide
CID 23540363
tert-butyl [4-[[4-[5-[(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate
CID 87313919
N-[5-tert-butyl-2-methoxy-3-(2-methylpropylsulfonylamino)phenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide
CID 67217645
tert-butyl 4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 67491588

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-[(hydroxy-dimethyl-oxo-λ6-sulfanyl)amino]-2-methoxyphenyl]-4-methyl-3-[2-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxybenzamide?
The IUPAC name of N-[5-tert-butyl-3-[(hydroxy-dimethyl-oxo-λ6-sulfanyl)amino]-2-methoxyphenyl]-4-methyl-3-[2-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxybenzamide (CID 91611552) is N-[5-tert-butyl-3-[(hydroxy-dimethyl-oxo-λ6-sulfanyl)amino]-2-methoxyphenyl]-4-methyl-3-[2-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxybenzamide.
What is the SMILES notation for N-[5-tert-butyl-3-[(hydroxy-dimethyl-oxo-λ6-sulfanyl)amino]-2-methoxyphenyl]-4-methyl-3-[2-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxybenzamide?
The canonical SMILES for N-[5-tert-butyl-3-[(hydroxy-dimethyl-oxo-λ6-sulfanyl)amino]-2-methoxyphenyl]-4-methyl-3-[2-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxybenzamide is COc1c(NC(=O)c2ccc(C)c(Oc3ccnc(CN(C)C4CCN(C)C4)n3)c2)cc(C(C)(C)C)cc1NS(C)(C)(=O)O.
What is the InChIKey of N-[5-tert-butyl-3-[(hydroxy-dimethyl-oxo-λ6-sulfanyl)amino]-2-methoxyphenyl]-4-methyl-3-[2-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxybenzamide?
The InChIKey is WXVFVSYHHMNMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N6O5S/c1-21-10-11-22(16-27(21)43-29-12-14-33-28(35-29)20-38(6)24-13-15-37(5)19-24)31(39)34-25-17-23(32(2,3)4)18-26(30(25)42-7)36-44(8,9,40)41/h10-12,14,16-18,24H,13,15,19-20H2,1-9H3,(H,34,39)(H2,36,40,41).
What are the key properties of N-[5-tert-butyl-3-[(hydroxy-dimethyl-oxo-λ6-sulfanyl)amino]-2-methoxyphenyl]-4-methyl-3-[2-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxybenzamide?
N-[5-tert-butyl-3-[(hydroxy-dimethyl-oxo-λ6-sulfanyl)amino]-2-methoxyphenyl]-4-methyl-3-[2-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxybenzamide has a molecular weight of 626.82 g/mol, XLogP of 5.15, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-[(hydroxy-dimethyl-oxo-λ6-sulfanyl)amino]-2-methoxyphenyl]-4-methyl-3-[2-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxybenzamide is sourced from PubChem (CID 91611552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).