N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-chloro-3-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]oxybenzamide

C29H36ClN5O3S — CID 143951198

IUPACN-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-chloro-3-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]oxybenzamide
SMILESCOc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1ccc(Cl)c(Oc2cc(CC3CCNCC3)ncn2)c1
InChIInChI=1S/C29H36ClN5O3S/c1-29(2,3)20-14-23(27(37-4)24(15-20)35-39-5)34-28(36)19-6-7-22(30)25(13-19)38-26-16-21(32-17-33-26)12-18-8-10-31-11-9-18/h6-7,13-18,31,35H,8-12H2,1-5H3,(H,34,36)
InChIKeyBFRKNAJLGCWBMM-UHFFFAOYSA-N
MW570.16 g/mol
LogP6.71
Rot. Bonds9

About N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-chloro-3-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]oxybenzamide

N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-chloro-3-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]oxybenzamide (PubChem CID 143951198) has the molecular formula C29H36ClN5O3S and a molecular weight of 570.16 g/mol. Its IUPAC name is N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-chloro-3-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-chloro-3-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]oxybenzamide
PubChem CID143951198
Molecular FormulaC29H36ClN5O3S
Molecular Weight570.16 g/mol
Exact Mass569.22
IUPAC NameN-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-chloro-3-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]oxybenzamide
SMILESCOc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1ccc(Cl)c(Oc2cc(CC3CCNCC3)ncn2)c1
InChIInChI=1S/C29H36ClN5O3S/c1-29(2,3)20-14-23(27(37-4)24(15-20)35-39-5)34-28(36)19-6-7-22(30)25(13-19)38-26-16-21(32-17-33-26)12-18-8-10-31-11-9-18/h6-7,13-18,31,35H,8-12H2,1-5H3,(H,34,36)
InChIKeyBFRKNAJLGCWBMM-UHFFFAOYSA-N
XLogP6.71
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.16
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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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
6-[5-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-2-methylphenoxy]-N,N-dipropylpyrimidine-4-carboxamide
CID 143951202
3-[6-[[2-aminoethyl(butyl)amino]methyl]pyrimidin-4-yl]oxy-N-[5-tert-butyl-2-methoxy-3-(methoxyamino)phenyl]-4-chlorobenzamide
CID 143951232
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-3-(methanesulfonamido)-2-methoxyphenyl]-4-chloro-3-[[2-[(1-methylpiperidin-4-yl)methyl]-4-pyridinyl]oxy]benzamide
CID 67217459
7-(azepan-4-ylmethyl)-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-1-methylindole-2-carboxamide
CID 91154168
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
tert-butyl [4-[[6-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-4-yl]amino]piperidin-1-yl] carbonate
CID 67217842
N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methyl-3-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]benzamide
CID 143951251
[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-2-yl] methyl carbonate
CID 67217467
tert-butyl 4-[[4-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylate
CID 67491683
3-[amino-[(Z)-2-amino-2-(6-chloro-3-pyridinyl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 143110866

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-chloro-3-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]oxybenzamide?
The IUPAC name of N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-chloro-3-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]oxybenzamide (CID 143951198) is N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-chloro-3-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]oxybenzamide.
What is the SMILES notation for N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-chloro-3-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]oxybenzamide?
The canonical SMILES for N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-chloro-3-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]oxybenzamide is COc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1ccc(Cl)c(Oc2cc(CC3CCNCC3)ncn2)c1.
What is the InChIKey of N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-chloro-3-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]oxybenzamide?
The InChIKey is BFRKNAJLGCWBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O3S/c1-29(2,3)20-14-23(27(37-4)24(15-20)35-39-5)34-28(36)19-6-7-22(30)25(13-19)38-26-16-21(32-17-33-26)12-18-8-10-31-11-9-18/h6-7,13-18,31,35H,8-12H2,1-5H3,(H,34,36).
What are the key properties of N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-chloro-3-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]oxybenzamide?
N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-chloro-3-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]oxybenzamide has a molecular weight of 570.16 g/mol, XLogP of 6.71, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-chloro-3-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]oxybenzamide is sourced from PubChem (CID 143951198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).