N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide

C27H27N5O3 — CID 122310493

IUPACN-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccccc1C1(C(=O)Nc2ccc(Oc3cc(-n4nc(C)cc4C)nc(C)n3)cc2)CC1
InChIInChI=1S/C27H27N5O3/c1-17-15-18(2)32(31-17)24-16-25(29-19(3)28-24)35-21-11-9-20(10-12-21)30-26(33)27(13-14-27)22-7-5-6-8-23(22)34-4/h5-12,15-16H,13-14H2,1-4H3,(H,30,33)
InChIKeyHRTLSBLDCGVVFN-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.06
Rot. Bonds7

About N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide

N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 122310493) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide
PubChem CID122310493
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC NameN-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1ccccc1C1(C(=O)Nc2ccc(Oc3cc(-n4nc(C)cc4C)nc(C)n3)cc2)CC1
InChIInChI=1S/C27H27N5O3/c1-17-15-18(2)32(31-17)24-16-25(29-19(3)28-24)35-21-11-9-20(10-12-21)30-26(33)27(13-14-27)22-7-5-6-8-23(22)34-4/h5-12,15-16H,13-14H2,1-4H3,(H,30,33)
InChIKeyHRTLSBLDCGVVFN-UHFFFAOYSA-N
XLogP5.06
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2-phenoxybenzamide
CID 122310503
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 122310489
2-(1-adamantyl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]acetamide
CID 122310571
1-(2-chlorophenyl)-3-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]urea
CID 122310417
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 122310563
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]cyclohexanecarboxamide
CID 122310332
1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122310680
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 122310598
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dinitrobenzamide
CID 122310691
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2,3,4-trifluorobenzamide
CID 122310584
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenoxy)benzamide
CID 122310602
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-methoxybenzenesulfonamide
CID 122310436

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide (CID 122310493) is N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide is COc1ccccc1C1(C(=O)Nc2ccc(Oc3cc(-n4nc(C)cc4C)nc(C)n3)cc2)CC1.
What is the InChIKey of N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is HRTLSBLDCGVVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-17-15-18(2)32(31-17)24-16-25(29-19(3)28-24)35-21-11-9-20(10-12-21)30-26(33)27(13-14-27)22-7-5-6-8-23(22)34-4/h5-12,15-16H,13-14H2,1-4H3,(H,30,33).
What are the key properties of N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide?
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 122310493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).