(4-methoxyphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate

C24H27N7O4 — CID 74767293

IUPAC(4-methoxyphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(=O)Oc5ccc(OC)cc5)C4)ncnc3n2C)c1C
InChIInChI=1S/C24H27N7O4/c1-5-31-15(2)19(12-27-31)21-28-20-22(29(21)3)25-14-26-23(20)34-18-10-11-30(13-18)24(32)35-17-8-6-16(33-4)7-9-17/h6-9,12,14,18H,5,10-11,13H2,1-4H3
InChIKeySXJAKLNFKGMUSR-UHFFFAOYSA-N
MW477.53 g/mol
LogP3.22
Rot. Bonds6

About (4-methoxyphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate

(4-methoxyphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 74767293) has the molecular formula C24H27N7O4 and a molecular weight of 477.53 g/mol. Its IUPAC name is (4-methoxyphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID74767293
Molecular FormulaC24H27N7O4
Molecular Weight477.53 g/mol
Exact Mass477.21
IUPAC Name(4-methoxyphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(=O)Oc5ccc(OC)cc5)C4)ncnc3n2C)c1C
InChIInChI=1S/C24H27N7O4/c1-5-31-15(2)19(12-27-31)21-28-20-22(29(21)3)25-14-26-23(20)34-18-10-11-30(13-18)24(32)35-17-8-6-16(33-4)7-9-17/h6-9,12,14,18H,5,10-11,13H2,1-4H3
InChIKeySXJAKLNFKGMUSR-UHFFFAOYSA-N
XLogP3.22
TPSA109.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of (4-methoxyphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate (CID 74767293) is (4-methoxyphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate is CCn1ncc(-c2nc3c(OC4CCN(C(=O)Oc5ccc(OC)cc5)C4)ncnc3n2C)c1C.
What is the InChIKey of (4-methoxyphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is SXJAKLNFKGMUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O4/c1-5-31-15(2)19(12-27-31)21-28-20-22(29(21)3)25-14-26-23(20)34-18-10-11-30(13-18)24(32)35-17-8-6-16(33-4)7-9-17/h6-9,12,14,18H,5,10-11,13H2,1-4H3.
What are the key properties of (4-methoxyphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
(4-methoxyphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 477.53 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 74767293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).