N-[6-[4-[[3-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide

C32H33N7O6S — CID 137427955

IUPACN-[6-[4-[[3-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide
SMILESCCCCc1cc(NC(=O)Nc2ccc(Oc3cc(NC(=O)COC)ncn3)c3ccccc23)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C32H33N7O6S/c1-4-5-8-21-17-29(39(38-21)22-11-13-23(14-12-22)46(3,42)43)37-32(41)35-26-15-16-27(25-10-7-6-9-24(25)26)45-31-18-28(33-20-34-31)36-30(40)19-44-2/h6-7,9-18,20H,4-5,8,19H2,1-3H3,(H2,35,37,41)(H,33,34,36,40)
InChIKeyWOWPAFVGEBVREL-UHFFFAOYSA-N
MW643.73 g/mol
LogP5.58
Rot. Bonds12

About N-[6-[4-[[3-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide

N-[6-[4-[[3-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide (PubChem CID 137427955) has the molecular formula C32H33N7O6S and a molecular weight of 643.73 g/mol. Its IUPAC name is N-[6-[4-[[3-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[6-[4-[[3-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide
PubChem CID137427955
Molecular FormulaC32H33N7O6S
Molecular Weight643.73 g/mol
Exact Mass643.22
IUPAC NameN-[6-[4-[[3-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide
SMILESCCCCc1cc(NC(=O)Nc2ccc(Oc3cc(NC(=O)COC)ncn3)c3ccccc23)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C32H33N7O6S/c1-4-5-8-21-17-29(39(38-21)22-11-13-23(14-12-22)46(3,42)43)37-32(41)35-26-15-16-27(25-10-7-6-9-24(25)26)45-31-18-28(33-20-34-31)36-30(40)19-44-2/h6-7,9-18,20H,4-5,8,19H2,1-3H3,(H2,35,37,41)(H,33,34,36,40)
InChIKeyWOWPAFVGEBVREL-UHFFFAOYSA-N
XLogP5.58
TPSA166.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.73
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide
CID 54588946
N-[6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide
CID 46233816
1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[6-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 130457839
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 134427054
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 130315348
N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-methoxyacetamide
CID 130457724
N-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]acetamide
CID 71260579
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(4-methoxy-2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 130315465
N-[4-[4-[[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyacetamide
CID 54589064
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(cyclopropylcarbamoylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 134427037
2-methoxy-N-[4-[4-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetamide
CID 71260881
N-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-methoxypropanamide
CID 143967329

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[3-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide?
The IUPAC name of N-[6-[4-[[3-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide (CID 137427955) is N-[6-[4-[[3-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[6-[4-[[3-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide?
The canonical SMILES for N-[6-[4-[[3-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide is CCCCc1cc(NC(=O)Nc2ccc(Oc3cc(NC(=O)COC)ncn3)c3ccccc23)n(-c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of N-[6-[4-[[3-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide?
The InChIKey is WOWPAFVGEBVREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O6S/c1-4-5-8-21-17-29(39(38-21)22-11-13-23(14-12-22)46(3,42)43)37-32(41)35-26-15-16-27(25-10-7-6-9-24(25)26)45-31-18-28(33-20-34-31)36-30(40)19-44-2/h6-7,9-18,20H,4-5,8,19H2,1-3H3,(H2,35,37,41)(H,33,34,36,40).
What are the key properties of N-[6-[4-[[3-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide?
N-[6-[4-[[3-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide has a molecular weight of 643.73 g/mol, XLogP of 5.58, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[[3-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide is sourced from PubChem (CID 137427955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).