3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide

C42H49N7O5S — CID 155396434

IUPAC3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCOc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NSC)c4OC)c4ccccc34)ccn2)cc(C(=O)NCCN2CCCC2)c1
InChIInChI=1S/C42H49N7O5S/c1-42(2,3)28-23-35(39(53-5)36(24-28)48-55-6)47-41(51)46-34-13-14-37(33-12-8-7-11-32(33)34)54-30-15-16-43-38(26-30)45-29-21-27(22-31(25-29)52-4)40(50)44-17-20-49-18-9-10-19-49/h7-8,11-16,21-26,48H,9-10,17-20H2,1-6H3,(H,43,45)(H,44,50)(H2,46,47,51)
InChIKeyUMEASKGRACLOMF-UHFFFAOYSA-N
MW763.97 g/mol
LogP9.24
Rot. Bonds14

About 3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide

3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 155396434) has the molecular formula C42H49N7O5S and a molecular weight of 763.97 g/mol. Its IUPAC name is 3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID155396434
Molecular FormulaC42H49N7O5S
Molecular Weight763.97 g/mol
Exact Mass763.35
IUPAC Name3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCOc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NSC)c4OC)c4ccccc34)ccn2)cc(C(=O)NCCN2CCCC2)c1
InChIInChI=1S/C42H49N7O5S/c1-42(2,3)28-23-35(39(53-5)36(24-28)48-55-6)47-41(51)46-34-13-14-37(33-12-8-7-11-32(33)34)54-30-15-16-43-38(26-30)45-29-21-27(22-31(25-29)52-4)40(50)44-17-20-49-18-9-10-19-49/h7-8,11-16,21-26,48H,9-10,17-20H2,1-6H3,(H,43,45)(H,44,50)(H2,46,47,51)
InChIKeyUMEASKGRACLOMF-UHFFFAOYSA-N
XLogP9.24
TPSA138.11 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.97
LogP ≤ 59.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[4-[[5-tert-butyl-3-(dimethylphosphanylmethyl)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 144866951
5-tert-butyl-3-[[4-[[2-(3,5-dimethoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-(2-piperazin-1-ylethyl)benzamide
CID 118168466
4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 145054558
2-[2-[2-[3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]acetic acid
CID 167097077
4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 145054555
3-[[4-[4-[(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 118168470
4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]benzamide
CID 141485536
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(2-thiomorpholin-4-ylethyl)benzamide
CID 121255568
3-ethynyl-5-[[4-[4-[[5-[2-[iodo(methyl)-λ3-iodanyl]propan-2-yl]-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 147288551
2-[2-[3-methoxy-5-[[4-[4-[[2-methoxy-5-(2-methylbutan-2-yl)-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]phenoxy]ethoxy]acetic acid
CID 167097065
3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 73331165
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(3-methoxy-5-methylanilino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 145380097

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 155396434) is 3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NSC)c4OC)c4ccccc34)ccn2)cc(C(=O)NCCN2CCCC2)c1.
What is the InChIKey of 3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is UMEASKGRACLOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N7O5S/c1-42(2,3)28-23-35(39(53-5)36(24-28)48-55-6)47-41(51)46-34-13-14-37(33-12-8-7-11-32(33)34)54-30-15-16-43-38(26-30)45-29-21-27(22-31(25-29)52-4)40(50)44-17-20-49-18-9-10-19-49/h7-8,11-16,21-26,48H,9-10,17-20H2,1-6H3,(H,43,45)(H,44,50)(H2,46,47,51).
What are the key properties of 3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide?
3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 763.97 g/mol, XLogP of 9.24, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 155396434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).