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

C45H56N7O6P — CID 118168470

IUPAC3-[[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
SMILESCOc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(P(C)(C)=O)c4OC)c4ccccc34)ccn2)cc(C(=O)N(C)CCN2CCN(C)CC2)c1
InChIInChI=1S/C45H56N7O6P/c1-45(2,3)31-26-38(42(57-7)40(27-31)59(8,9)55)49-44(54)48-37-14-15-39(36-13-11-10-12-35(36)37)58-33-16-17-46-41(29-33)47-32-24-30(25-34(28-32)56-6)43(53)51(5)20-23-52-21-18-50(4)19-22-52/h10-17,24-29H,18-23H2,1-9H3,(H,46,47)(H2,48,49,54)
InChIKeySHPRPACKKZKUPG-UHFFFAOYSA-N
MW821.96 g/mol
LogP8.30
Rot. Bonds13

About 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

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 (PubChem CID 118168470) has the molecular formula C45H56N7O6P and a molecular weight of 821.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID118168470
Molecular FormulaC45H56N7O6P
Molecular Weight821.96 g/mol
Exact Mass821.40
IUPAC Name3-[[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
SMILESCOc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(P(C)(C)=O)c4OC)c4ccccc34)ccn2)cc(C(=O)N(C)CCN2CCN(C)CC2)c1
InChIInChI=1S/C45H56N7O6P/c1-45(2,3)31-26-38(42(57-7)40(27-31)59(8,9)55)49-44(54)48-37-14-15-39(36-13-11-10-12-35(36)37)58-33-16-17-46-41(29-33)47-32-24-30(25-34(28-32)56-6)43(53)51(5)20-23-52-21-18-50(4)19-22-52/h10-17,24-29H,18-23H2,1-9H3,(H,46,47)(H2,48,49,54)
InChIKeySHPRPACKKZKUPG-UHFFFAOYSA-N
XLogP8.30
TPSA137.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.96
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
3-[[4-[4-(5-tert-butyl-N-carbamoyl-3-dimethylphosphoryl-2-methoxyanilino)naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-methyl-5-(2-morpholin-4-ylethoxy)benzamide
CID 122653067
1-(3-tert-butyl-5-dimethylphosphorylphenyl)-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 118168383
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(3-methoxy-5-methylanilino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 145380097
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
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(dimethylamino)ethyl]-2,6-dimethoxybenzamide
CID 121255584
2-[3-[[4-[[2-(3-aminosulfanyl-5-methoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide
CID 144866950
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
4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1-methylpiperidin-4-yl)propyl]benzamide
CID 121266102

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(P(C)(C)=O)c4OC)c4ccccc34)ccn2)cc(C(=O)N(C)CCN2CCN(C)CC2)c1.
What is the InChIKey of 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?
The InChIKey is SHPRPACKKZKUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N7O6P/c1-45(2,3)31-26-38(42(57-7)40(27-31)59(8,9)55)49-44(54)48-37-14-15-39(36-13-11-10-12-35(36)37)58-33-16-17-46-41(29-33)47-32-24-30(25-34(28-32)56-6)43(53)51(5)20-23-52-21-18-50(4)19-22-52/h10-17,24-29H,18-23H2,1-9H3,(H,46,47)(H2,48,49,54).
What are the key properties of 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?
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 has a molecular weight of 821.96 g/mol, XLogP of 8.30, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118168470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).