3-[[amino-[3-(ethenylamino)-6-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-pyridinyl]methylidene]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide

C37H51N7O5S — CID 89045240

IUPAC3-[[amino-[3-(ethenylamino)-6-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-pyridinyl]methylidene]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
SMILESC=CNc1ccc(CC2CCN(CCOC)CC2)nc1/C(N)=N/c1cc(C(=O)Nc2cc(C(C)(C)C)cc(NS(C)(=O)=O)c2OC)ccc1C
InChIInChI=1S/C37H51N7O5S/c1-9-39-29-13-12-28(20-25-14-16-44(17-15-25)18-19-48-6)40-33(29)35(38)41-30-21-26(11-10-24(30)2)36(45)42-31-22-27(37(3,4)5)23-32(34(31)49-7)43-50(8,46)47/h9-13,21-23,25,39,43H,1,14-20H2,2-8H3,(H2,38,41)(H,42,45)
InChIKeyMTZJAOTYANCORR-UHFFFAOYSA-N
MW705.93 g/mol
LogP5.81
Rot. Bonds14

About 3-[[amino-[3-(ethenylamino)-6-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-pyridinyl]methylidene]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide

3-[[amino-[3-(ethenylamino)-6-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-pyridinyl]methylidene]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide (PubChem CID 89045240) has the molecular formula C37H51N7O5S and a molecular weight of 705.93 g/mol. Its IUPAC name is 3-[[amino-[3-(ethenylamino)-6-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-pyridinyl]methylidene]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[amino-[3-(ethenylamino)-6-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-pyridinyl]methylidene]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
PubChem CID89045240
Molecular FormulaC37H51N7O5S
Molecular Weight705.93 g/mol
Exact Mass705.37
IUPAC Name3-[[amino-[3-(ethenylamino)-6-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-pyridinyl]methylidene]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
SMILESC=CNc1ccc(CC2CCN(CCOC)CC2)nc1/C(N)=N/c1cc(C(=O)Nc2cc(C(C)(C)C)cc(NS(C)(=O)=O)c2OC)ccc1C
InChIInChI=1S/C37H51N7O5S/c1-9-39-29-13-12-28(20-25-14-16-44(17-15-25)18-19-48-6)40-33(29)35(38)41-30-21-26(11-10-24(30)2)36(45)42-31-22-27(37(3,4)5)23-32(34(31)49-7)43-50(8,46)47/h9-13,21-23,25,39,43H,1,14-20H2,2-8H3,(H2,38,41)(H,42,45)
InChIKeyMTZJAOTYANCORR-UHFFFAOYSA-N
XLogP5.81
TPSA160.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.93
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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
methyl (Z)-2-amino-3-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chloroanilino]prop-2-enoate
CID 142903981
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-chloro-3-[[2-[(1-methylpiperidin-4-yl)methyl]-4-pyridinyl]oxy]benzamide
CID 67217459
3-[amino-[(Z)-2-amino-2-[6-[2-(methylamino)ethyl]-3-pyridinyl]ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 143110785
3-[amino-[(Z)-2-amino-2-(2-cyclopropyl-3-methyl-1H-imidazol-3-ium-5-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 143110859
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide
CID 59495612
3-[amino-(2-amino-2-pyridin-2-ylethenyl)amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 163460928
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
3-[[amino-[5-(ethenylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide
CID 89091869
3-[amino-[(Z)-2-amino-2-(3-methyl-2-methylsulfinyl-1H-imidazol-3-ium-4-yl)ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 143110641
[1-[N-amino-5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylanilino]-3-methoxy-3-oxoprop-1-en-2-yl]azanium
CID 163795332
3-[[amino-[5-(ethenylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]methylidene]amino]-4-methyl-N-phenylbenzamide
CID 89091814

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-[3-(ethenylamino)-6-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-pyridinyl]methylidene]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?
The IUPAC name of 3-[[amino-[3-(ethenylamino)-6-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-pyridinyl]methylidene]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide (CID 89045240) is 3-[[amino-[3-(ethenylamino)-6-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-pyridinyl]methylidene]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[[amino-[3-(ethenylamino)-6-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-pyridinyl]methylidene]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?
The canonical SMILES for 3-[[amino-[3-(ethenylamino)-6-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-pyridinyl]methylidene]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide is C=CNc1ccc(CC2CCN(CCOC)CC2)nc1/C(N)=N/c1cc(C(=O)Nc2cc(C(C)(C)C)cc(NS(C)(=O)=O)c2OC)ccc1C.
What is the InChIKey of 3-[[amino-[3-(ethenylamino)-6-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-pyridinyl]methylidene]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?
The InChIKey is MTZJAOTYANCORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N7O5S/c1-9-39-29-13-12-28(20-25-14-16-44(17-15-25)18-19-48-6)40-33(29)35(38)41-30-21-26(11-10-24(30)2)36(45)42-31-22-27(37(3,4)5)23-32(34(31)49-7)43-50(8,46)47/h9-13,21-23,25,39,43H,1,14-20H2,2-8H3,(H2,38,41)(H,42,45).
What are the key properties of 3-[[amino-[3-(ethenylamino)-6-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-pyridinyl]methylidene]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?
3-[[amino-[3-(ethenylamino)-6-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-pyridinyl]methylidene]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide has a molecular weight of 705.93 g/mol, XLogP of 5.81, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-[3-(ethenylamino)-6-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-pyridinyl]methylidene]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide is sourced from PubChem (CID 89045240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).