2-morpholin-4-ylethyl 1-[7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate

C35H40N8O6 — CID 146443443

IUPAC2-morpholin-4-ylethyl 1-[7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
SMILESO=C(OCCN1CCOCC1)c1cnn(-c2nc(OCc3ccccc3)c3c(ncn3Cc3ccc(OCCN4CCOCC4)cc3)n2)c1
InChIInChI=1S/C35H40N8O6/c44-34(48-21-15-41-12-18-46-19-13-41)29-22-37-43(24-29)35-38-32-31(33(39-35)49-25-28-4-2-1-3-5-28)42(26-36-32)23-27-6-8-30(9-7-27)47-20-14-40-10-16-45-17-11-40/h1-9,22,24,26H,10-21,23,25H2
InChIKeySGMKGIFQOSEEEM-UHFFFAOYSA-N
MW668.76 g/mol
LogP2.84
Rot. Bonds14

About 2-morpholin-4-ylethyl 1-[7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate

2-morpholin-4-ylethyl 1-[7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate (PubChem CID 146443443) has the molecular formula C35H40N8O6 and a molecular weight of 668.76 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 1-[7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 1-[7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
PubChem CID146443443
Molecular FormulaC35H40N8O6
Molecular Weight668.76 g/mol
Exact Mass668.31
IUPAC Name2-morpholin-4-ylethyl 1-[7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
SMILESO=C(OCCN1CCOCC1)c1cnn(-c2nc(OCc3ccccc3)c3c(ncn3Cc3ccc(OCCN4CCOCC4)cc3)n2)c1
InChIInChI=1S/C35H40N8O6/c44-34(48-21-15-41-12-18-46-19-13-41)29-22-37-43(24-29)35-38-32-31(33(39-35)49-25-28-4-2-1-3-5-28)42(26-36-32)23-27-6-8-30(9-7-27)47-20-14-40-10-16-45-17-11-40/h1-9,22,24,26H,10-21,23,25H2
InChIKeySGMKGIFQOSEEEM-UHFFFAOYSA-N
XLogP2.84
TPSA131.12 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.76
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Related Compounds

ethyl 1-[7-[[4-(dipropylcarbamoyl)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762192
ethyl 1-[7-[[4-[ethyl(2-methoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762128
1-[6-oxo-7-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762390
benzyl N-[4-(2-morpholin-4-ylethoxy)phenyl]carbamate;hydrochloride
CID 24836503
4-[[3-(2-morpholin-4-ylethoxy)phenyl]methoxy]benzoic acid
CID 68727410
N-benzyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridine-2-carboxamide
CID 98007458
ethyl 1-[7-methoxy-1-[2-(4-phenylphenoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123861116
ethyl 1-[7-methoxy-1-(2-phenoxyethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123949204
ethyl 1-[5-[(3-phenylphenyl)methyl]-4-(2-trimethylsilylethoxymethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
CID 157022877
2-morpholin-4-ylethyl 4-methoxybenzoate
CID 739087
methyl 2-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]-1,3-oxazole-4-carboxylate
CID 156762373
N-benzyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridine-2-carboxamide;dihydrochloride
CID 163320860

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 1-[7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate?
The IUPAC name of 2-morpholin-4-ylethyl 1-[7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate (CID 146443443) is 2-morpholin-4-ylethyl 1-[7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for 2-morpholin-4-ylethyl 1-[7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for 2-morpholin-4-ylethyl 1-[7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate is O=C(OCCN1CCOCC1)c1cnn(-c2nc(OCc3ccccc3)c3c(ncn3Cc3ccc(OCCN4CCOCC4)cc3)n2)c1.
What is the InChIKey of 2-morpholin-4-ylethyl 1-[7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate?
The InChIKey is SGMKGIFQOSEEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N8O6/c44-34(48-21-15-41-12-18-46-19-13-41)29-22-37-43(24-29)35-38-32-31(33(39-35)49-25-28-4-2-1-3-5-28)42(26-36-32)23-27-6-8-30(9-7-27)47-20-14-40-10-16-45-17-11-40/h1-9,22,24,26H,10-21,23,25H2.
What are the key properties of 2-morpholin-4-ylethyl 1-[7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate?
2-morpholin-4-ylethyl 1-[7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate has a molecular weight of 668.76 g/mol, XLogP of 2.84, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 1-[7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 146443443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).