ethyl 1-[9-[(3-acetylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate

C27H24N6O4 — CID 156762435

IUPACethyl 1-[9-[(3-acetylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3ncn(Cc4cccc(C(C)=O)c4)c3n2)c1
InChIInChI=1S/C27H24N6O4/c1-3-36-26(35)22-13-29-33(15-22)27-30-24-23(25(31-27)37-16-19-8-5-4-6-9-19)28-17-32(24)14-20-10-7-11-21(12-20)18(2)34/h4-13,15,17H,3,14,16H2,1-2H3
InChIKeyPTHKCNWDCQQWJX-UHFFFAOYSA-N
MW496.53 g/mol
LogP4.02
Rot. Bonds9

About ethyl 1-[9-[(3-acetylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate

ethyl 1-[9-[(3-acetylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate (PubChem CID 156762435) has the molecular formula C27H24N6O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is ethyl 1-[9-[(3-acetylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[9-[(3-acetylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
PubChem CID156762435
Molecular FormulaC27H24N6O4
Molecular Weight496.53 g/mol
Exact Mass496.19
IUPAC Nameethyl 1-[9-[(3-acetylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3ncn(Cc4cccc(C(C)=O)c4)c3n2)c1
InChIInChI=1S/C27H24N6O4/c1-3-36-26(35)22-13-29-33(15-22)27-30-24-23(25(31-27)37-16-19-8-5-4-6-9-19)28-17-32(24)14-20-10-7-11-21(12-20)18(2)34/h4-13,15,17H,3,14,16H2,1-2H3
InChIKeyPTHKCNWDCQQWJX-UHFFFAOYSA-N
XLogP4.02
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 6-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]pyridine-3-carboxylate
CID 156762275
ethyl 1-[9-[(2-bromo-5-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762470
ethyl 1-[9-[[4-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762360
methyl 2-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]-1,3-oxazole-4-carboxylate
CID 156762373
ethyl 1-[7-[(4-methylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 157196005
ethyl 1-(6-phenylmethoxy-7H-purin-2-yl)pyrazole-4-carboxylate
CID 146507240
ethyl 1-[7-[[4-[benzyl(methyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762245
ethyl 1-[7-[[4-(dipropylcarbamoyl)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762192
ethyl 1-[7-[(2-chloro-4-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762457
ethyl 1-[7-[[4-[ethyl(2-methoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762128
ethyl 1-[6-phenylmethoxy-7-[[4-[3-tri(propan-2-yl)silyloxypropoxy]phenyl]methyl]purin-2-yl]pyrazole-4-carboxylate
CID 156762357
ethyl 1-[5-[(3-phenylphenyl)methyl]-4-(2-trimethylsilylethoxymethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
CID 157022877

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[9-[(3-acetylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[9-[(3-acetylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate (CID 156762435) is ethyl 1-[9-[(3-acetylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[9-[(3-acetylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[9-[(3-acetylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3ncn(Cc4cccc(C(C)=O)c4)c3n2)c1.
What is the InChIKey of ethyl 1-[9-[(3-acetylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate?
The InChIKey is PTHKCNWDCQQWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O4/c1-3-36-26(35)22-13-29-33(15-22)27-30-24-23(25(31-27)37-16-19-8-5-4-6-9-19)28-17-32(24)14-20-10-7-11-21(12-20)18(2)34/h4-13,15,17H,3,14,16H2,1-2H3.
What are the key properties of ethyl 1-[9-[(3-acetylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate?
ethyl 1-[9-[(3-acetylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate has a molecular weight of 496.53 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[9-[(3-acetylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 156762435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).