3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

C42H47N9O5S — CID 131991351

IUPAC3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(S(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C42H47N9O5S/c1-28-10-12-31(13-11-28)51-37(27-39(49-51)57(3,4)5)47-42(53)46-35-14-15-36(34-9-7-6-8-33(34)35)56-38-16-17-44-41(48-38)45-30-24-29(25-32(26-30)54-2)40(52)43-18-19-50-20-22-55-23-21-50/h6-17,24-27H,18-23H2,1-5H3,(H,43,52)(H,44,45,48)(H2,46,47,53)
InChIKeyPWTHOUKZSQDODM-UHFFFAOYSA-N
MW789.96 g/mol
LogP7.43
Rot. Bonds13

About 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 131991351) has the molecular formula C42H47N9O5S and a molecular weight of 789.96 g/mol. Its IUPAC name is 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID131991351
Molecular FormulaC42H47N9O5S
Molecular Weight789.96 g/mol
Exact Mass789.34
IUPAC Name3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(S(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C42H47N9O5S/c1-28-10-12-31(13-11-28)51-37(27-39(49-51)57(3,4)5)47-42(53)46-35-14-15-36(34-9-7-6-8-33(34)35)56-38-16-17-44-41(48-38)45-30-24-29(25-32(26-30)54-2)40(52)43-18-19-50-20-22-55-23-21-50/h6-17,24-27H,18-23H2,1-5H3,(H,43,52)(H,44,45,48)(H2,46,47,53)
InChIKeyPWTHOUKZSQDODM-UHFFFAOYSA-N
XLogP7.43
TPSA156.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.96
LogP ≤ 57.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-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-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 73332720
3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 126728605
3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 73332800
3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-3-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 73330726
3-bromo-5-[[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 130207121
3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 73330654
3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-1,3,5-triazin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 131991369
deuterio(iodo)methane;methane;3-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide
CID 161480885
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
N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-pentan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide
CID 144572967
deuterio(iodo)methane;3-methoxy-5-[[6-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 160946218
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[3-fluoro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea;1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[3-methoxy-5-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 122636213

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 131991351) is 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(S(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1.
What is the InChIKey of 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is PWTHOUKZSQDODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N9O5S/c1-28-10-12-31(13-11-28)51-37(27-39(49-51)57(3,4)5)47-42(53)46-35-14-15-36(34-9-7-6-8-33(34)35)56-38-16-17-44-41(48-38)45-30-24-29(25-32(26-30)54-2)40(52)43-18-19-50-20-22-55-23-21-50/h6-17,24-27H,18-23H2,1-5H3,(H,43,52)(H,44,45,48)(H2,46,47,53).
What are the key properties of 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 789.96 g/mol, XLogP of 7.43, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 131991351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).