3-[[4-[4-[amino-[[3-(2-cyanopropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide

C44H43N11O4 — CID 122661583

IUPAC3-[[4-[4-[amino-[[3-(2-cyanopropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide
SMILESC#Cc1cc(Nc2nccc(Oc3ccc(N(N)C(=O)Nc4cc(C(C)(C)C#N)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C44H43N11O4/c1-5-30-24-31(41(56)47-18-19-53-20-22-58-23-21-53)26-32(25-30)49-42-48-17-16-40(51-42)59-37-15-14-36(34-8-6-7-9-35(34)37)54(46)43(57)50-39-27-38(44(3,4)28-45)52-55(39)33-12-10-29(2)11-13-33/h1,6-17,24-27H,18-23,46H2,2-4H3,(H,47,56)(H,50,57)(H,48,49,51)
InChIKeyQDEXVZPVIQEAQS-UHFFFAOYSA-N
MW789.90 g/mol
LogP6.42
Rot. Bonds12

About 3-[[4-[4-[amino-[[3-(2-cyanopropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide

3-[[4-[4-[amino-[[3-(2-cyanopropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 122661583) has the molecular formula C44H43N11O4 and a molecular weight of 789.90 g/mol. Its IUPAC name is 3-[[4-[4-[amino-[[3-(2-cyanopropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-[[4-[4-[amino-[[3-(2-cyanopropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID122661583
Molecular FormulaC44H43N11O4
Molecular Weight789.90 g/mol
Exact Mass789.35
IUPAC Name3-[[4-[4-[amino-[[3-(2-cyanopropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide
SMILESC#Cc1cc(Nc2nccc(Oc3ccc(N(N)C(=O)Nc4cc(C(C)(C)C#N)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C44H43N11O4/c1-5-30-24-31(41(56)47-18-19-53-20-22-58-23-21-53)26-32(25-30)49-42-48-17-16-40(51-42)59-37-15-14-36(34-8-6-7-9-35(34)37)54(46)43(57)50-39-27-38(44(3,4)28-45)52-55(39)33-12-10-29(2)11-13-33/h1,6-17,24-27H,18-23,46H2,2-4H3,(H,47,56)(H,50,57)(H,48,49,51)
InChIKeyQDEXVZPVIQEAQS-UHFFFAOYSA-N
XLogP6.42
TPSA188.58 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.90
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[[4-[4-[amino-[[3-(2-cyanopropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide with MolForge

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Related Compounds

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-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-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
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]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]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 73332800
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-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
1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 137045433
3-[[4-(4-aminonaphthalen-1-yl)oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide;methane;3-[[4-(4-methylnaphthalen-1-yl)oxypyrimidin-2-yl]amino]-5-(trifluoromethyl)benzoic acid;2-morpholin-4-ylethanamine
CID 159502970
1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 73296752

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[amino-[[3-(2-cyanopropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-[[4-[4-[amino-[[3-(2-cyanopropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide (CID 122661583) is 3-[[4-[4-[amino-[[3-(2-cyanopropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-[[4-[4-[amino-[[3-(2-cyanopropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-[[4-[4-[amino-[[3-(2-cyanopropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide is C#Cc1cc(Nc2nccc(Oc3ccc(N(N)C(=O)Nc4cc(C(C)(C)C#N)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1.
What is the InChIKey of 3-[[4-[4-[amino-[[3-(2-cyanopropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is QDEXVZPVIQEAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N11O4/c1-5-30-24-31(41(56)47-18-19-53-20-22-58-23-21-53)26-32(25-30)49-42-48-17-16-40(51-42)59-37-15-14-36(34-8-6-7-9-35(34)37)54(46)43(57)50-39-27-38(44(3,4)28-45)52-55(39)33-12-10-29(2)11-13-33/h1,6-17,24-27H,18-23,46H2,2-4H3,(H,47,56)(H,50,57)(H,48,49,51).
What are the key properties of 3-[[4-[4-[amino-[[3-(2-cyanopropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide?
3-[[4-[4-[amino-[[3-(2-cyanopropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 789.90 g/mol, XLogP of 6.42, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[amino-[[3-(2-cyanopropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoyl]amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 122661583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).