4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide

C43H52N8O6S — CID 141485595

IUPAC4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
SMILESCOc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)=O)c4OC)c4ccccc34)n2)ccc1C(=O)NCCC1CCN(C)CC1
InChIInChI=1S/C43H52N8O6S/c1-43(2,3)28-24-34(39(56-6)35(25-28)50-58(7)54)48-42(53)47-33-14-15-36(31-11-9-8-10-30(31)33)57-38-17-21-45-41(49-38)46-29-12-13-32(37(26-29)55-5)40(52)44-20-16-27-18-22-51(4)23-19-27/h8-15,17,21,24-27,50H,16,18-20,22-23H2,1-7H3,(H,44,52)(H,45,46,49)(H2,47,48,53)
InChIKeyLOOLITLGAIIKMK-UHFFFAOYSA-N
MW809.01 g/mol
LogP8.29
Rot. Bonds14

About 4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide

4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide (PubChem CID 141485595) has the molecular formula C43H52N8O6S and a molecular weight of 809.01 g/mol. Its IUPAC name is 4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
PubChem CID141485595
Molecular FormulaC43H52N8O6S
Molecular Weight809.01 g/mol
Exact Mass808.37
IUPAC Name4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
SMILESCOc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)=O)c4OC)c4ccccc34)n2)ccc1C(=O)NCCC1CCN(C)CC1
InChIInChI=1S/C43H52N8O6S/c1-43(2,3)28-24-34(39(56-6)35(25-28)50-58(7)54)48-42(53)47-33-14-15-36(31-11-9-8-10-30(31)33)57-38-17-21-45-41(49-38)46-29-12-13-32(37(26-29)55-5)40(52)44-20-16-27-18-22-51(4)23-19-27/h8-15,17,21,24-27,50H,16,18-20,22-23H2,1-7H3,(H,44,52)(H,45,46,49)(H2,47,48,53)
InChIKeyLOOLITLGAIIKMK-UHFFFAOYSA-N
XLogP8.29
TPSA168.07 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.01
LogP ≤ 58.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide with MolForge

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Related Compounds

4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 121255343
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-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
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxybenzoic acid
CID 121255296
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-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 121255274
(2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(dimethylamino)-5-oxopentanoic acid
CID 141485606
1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)urea
CID 118168563
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2-methoxybenzamide
CID 121255293
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
4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(4-morpholin-4-ylbutyl)benzamide
CID 163793452
1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea
CID 118181851

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide?
The IUPAC name of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide (CID 141485595) is 4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide.
What is the SMILES notation for 4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide?
The canonical SMILES for 4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide is COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)=O)c4OC)c4ccccc34)n2)ccc1C(=O)NCCC1CCN(C)CC1.
What is the InChIKey of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide?
The InChIKey is LOOLITLGAIIKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N8O6S/c1-43(2,3)28-24-34(39(56-6)35(25-28)50-58(7)54)48-42(53)47-33-14-15-36(31-11-9-8-10-30(31)33)57-38-17-21-45-41(49-38)46-29-12-13-32(37(26-29)55-5)40(52)44-20-16-27-18-22-51(4)23-19-27/h8-15,17,21,24-27,50H,16,18-20,22-23H2,1-7H3,(H,44,52)(H,45,46,49)(H2,47,48,53).
What are the key properties of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide?
4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide has a molecular weight of 809.01 g/mol, XLogP of 8.29, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide is sourced from PubChem (CID 141485595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).