tert-butyl N-[4-[2-[3-(2-hydroxyethylcarbamoyl)-2-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate

C29H31N5O6 — CID 140634843

IUPACtert-butyl N-[4-[2-[3-(2-hydroxyethylcarbamoyl)-2-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate
SMILESCOc1c(Nc2nccc(Oc3ccc(NC(=O)OC(C)(C)C)c4ccccc34)n2)cccc1C(=O)NCCO
InChIInChI=1S/C29H31N5O6/c1-29(2,3)40-28(37)33-21-12-13-23(19-9-6-5-8-18(19)21)39-24-14-15-31-27(34-24)32-22-11-7-10-20(25(22)38-4)26(36)30-16-17-35/h5-15,35H,16-17H2,1-4H3,(H,30,36)(H,33,37)(H,31,32,34)
InChIKeyJDWLOJOWFNJFKV-UHFFFAOYSA-N
MW545.60 g/mol
LogP5.24
Rot. Bonds9

About tert-butyl N-[4-[2-[3-(2-hydroxyethylcarbamoyl)-2-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate

tert-butyl N-[4-[2-[3-(2-hydroxyethylcarbamoyl)-2-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate (PubChem CID 140634843) has the molecular formula C29H31N5O6 and a molecular weight of 545.60 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[3-(2-hydroxyethylcarbamoyl)-2-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[3-(2-hydroxyethylcarbamoyl)-2-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate
PubChem CID140634843
Molecular FormulaC29H31N5O6
Molecular Weight545.60 g/mol
Exact Mass545.23
IUPAC Nametert-butyl N-[4-[2-[3-(2-hydroxyethylcarbamoyl)-2-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate
SMILESCOc1c(Nc2nccc(Oc3ccc(NC(=O)OC(C)(C)C)c4ccccc34)n2)cccc1C(=O)NCCO
InChIInChI=1S/C29H31N5O6/c1-29(2,3)40-28(37)33-21-12-13-23(19-9-6-5-8-18(19)21)39-24-14-15-31-27(34-24)32-22-11-7-10-20(25(22)38-4)26(36)30-16-17-35/h5-15,35H,16-17H2,1-4H3,(H,30,36)(H,33,37)(H,31,32,34)
InChIKeyJDWLOJOWFNJFKV-UHFFFAOYSA-N
XLogP5.24
TPSA143.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[4-[2-(aminomethyl)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]carbamate
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tert-butyl N-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate
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1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)urea
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1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea
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tert-butyl N-[4-(6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]carbamate
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5-tert-butyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N,N-dimethylbenzamide
CID 86275464
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
1-[5-tert-butyl-3-(dimethylphosphorylmethoxy)-2-methoxyphenyl]-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
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1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]urea
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1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(propylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
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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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[3-(2-hydroxyethylcarbamoyl)-2-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[3-(2-hydroxyethylcarbamoyl)-2-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate (CID 140634843) is tert-butyl N-[4-[2-[3-(2-hydroxyethylcarbamoyl)-2-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[3-(2-hydroxyethylcarbamoyl)-2-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[3-(2-hydroxyethylcarbamoyl)-2-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate is COc1c(Nc2nccc(Oc3ccc(NC(=O)OC(C)(C)C)c4ccccc34)n2)cccc1C(=O)NCCO.
What is the InChIKey of tert-butyl N-[4-[2-[3-(2-hydroxyethylcarbamoyl)-2-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate?
The InChIKey is JDWLOJOWFNJFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O6/c1-29(2,3)40-28(37)33-21-12-13-23(19-9-6-5-8-18(19)21)39-24-14-15-31-27(34-24)32-22-11-7-10-20(25(22)38-4)26(36)30-16-17-35/h5-15,35H,16-17H2,1-4H3,(H,30,36)(H,33,37)(H,31,32,34).
What are the key properties of tert-butyl N-[4-[2-[3-(2-hydroxyethylcarbamoyl)-2-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate?
tert-butyl N-[4-[2-[3-(2-hydroxyethylcarbamoyl)-2-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate has a molecular weight of 545.60 g/mol, XLogP of 5.24, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[3-(2-hydroxyethylcarbamoyl)-2-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamate is sourced from PubChem (CID 140634843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).