1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]urea

C34H35N5O5S — CID 118168334

IUPAC1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]urea
SMILESCOc1c(CS(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(Nc3ccccc3)n2)c2ccccc12
InChIInChI=1S/C34H35N5O5S/c1-34(2,3)23-19-22(21-45(5,41)42)31(43-4)28(20-23)38-33(40)37-27-15-16-29(26-14-10-9-13-25(26)27)44-30-17-18-35-32(39-30)36-24-11-7-6-8-12-24/h6-20H,21H2,1-5H3,(H,35,36,39)(H2,37,38,40)
InChIKeyNBTVLAPMYYHUNX-UHFFFAOYSA-N
MW625.75 g/mol
LogP7.66
Rot. Bonds9

About 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]urea

1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]urea (PubChem CID 118168334) has the molecular formula C34H35N5O5S and a molecular weight of 625.75 g/mol. Its IUPAC name is 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]urea
PubChem CID118168334
Molecular FormulaC34H35N5O5S
Molecular Weight625.75 g/mol
Exact Mass625.24
IUPAC Name1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]urea
SMILESCOc1c(CS(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(Nc3ccccc3)n2)c2ccccc12
InChIInChI=1S/C34H35N5O5S/c1-34(2,3)23-19-22(21-45(5,41)42)31(43-4)28(20-23)38-33(40)37-27-15-16-29(26-14-10-9-13-25(26)27)44-30-17-18-35-32(39-30)36-24-11-7-6-8-12-24/h6-20H,21H2,1-5H3,(H,35,36,39)(H2,37,38,40)
InChIKeyNBTVLAPMYYHUNX-UHFFFAOYSA-N
XLogP7.66
TPSA131.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.75
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-2-methoxy-3-methylsulfinylphenyl)urea
CID 118168563
1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)urea
CID 118181851
4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxybenzoic acid
CID 121255296
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(propylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 23505835
1-(5-tert-butyl-3-dimethylphosphanyl-2-methoxyphenyl)-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 144866927
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 23505782
1-[5-tert-butyl-3-(dimethylphosphorylmethoxy)-2-methoxyphenyl]-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 118168099
3-[2-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]propanoic acid
CID 86273060
4-[4-[[5-tert-butyl-2-methoxy-3-[(sulfinatoamino)methyl]phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidine
CID 155384740
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-phenoxypyrimidin-4-yl)oxynaphthalen-1-yl]urea
CID 23505793
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]-5-methoxyanilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 86272112
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(2-cyanopyrimidin-4-yl)oxynaphthalen-1-yl]urea
CID 10303114

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]urea?
The IUPAC name of 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]urea (CID 118168334) is 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]urea?
The canonical SMILES for 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]urea is COc1c(CS(C)(=O)=O)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(Nc3ccccc3)n2)c2ccccc12.
What is the InChIKey of 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]urea?
The InChIKey is NBTVLAPMYYHUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O5S/c1-34(2,3)23-19-22(21-45(5,41)42)31(43-4)28(20-23)38-33(40)37-27-15-16-29(26-14-10-9-13-25(26)27)44-30-17-18-35-32(39-30)36-24-11-7-6-8-12-24/h6-20H,21H2,1-5H3,(H,35,36,39)(H2,37,38,40).
What are the key properties of 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]urea?
1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]urea has a molecular weight of 625.75 g/mol, XLogP of 7.66, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[5-tert-butyl-2-methoxy-3-(methylsulfonylmethyl)phenyl]urea is sourced from PubChem (CID 118168334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).