methyl 4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate

C31H33N7O3 — CID 129139565

IUPACmethyl 4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2ccn(-c3ccc(Cn4c(=O)[nH]c5cnc(-c6ccccc6C(C)C)nc54)cc3)n2)CC1
InChIInChI=1S/C31H33N7O3/c1-20(2)24-6-4-5-7-25(24)28-32-18-27-29(34-28)37(30(39)33-27)19-21-8-10-23(11-9-21)38-17-14-26(35-38)22-12-15-36(16-13-22)31(40)41-3/h4-11,14,17-18,20,22H,12-13,15-16,19H2,1-3H3,(H,33,39)
InChIKeyXLHJUIHGLYVAKZ-UHFFFAOYSA-N
MW551.65 g/mol
LogP5.09
Rot. Bonds6

About methyl 4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate

methyl 4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 129139565) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is methyl 4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate
PubChem CID129139565
Molecular FormulaC31H33N7O3
Molecular Weight551.65 g/mol
Exact Mass551.26
IUPAC Namemethyl 4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2ccn(-c3ccc(Cn4c(=O)[nH]c5cnc(-c6ccccc6C(C)C)nc54)cc3)n2)CC1
InChIInChI=1S/C31H33N7O3/c1-20(2)24-6-4-5-7-25(24)28-32-18-27-29(34-28)37(30(39)33-27)19-21-8-10-23(11-9-21)38-17-14-26(35-38)22-12-15-36(16-13-22)31(40)41-3/h4-11,14,17-18,20,22H,12-13,15-16,19H2,1-3H3,(H,33,39)
InChIKeyXLHJUIHGLYVAKZ-UHFFFAOYSA-N
XLogP5.09
TPSA110.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate (CID 129139565) is methyl 4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate is COC(=O)N1CCC(c2ccn(-c3ccc(Cn4c(=O)[nH]c5cnc(-c6ccccc6C(C)C)nc54)cc3)n2)CC1.
What is the InChIKey of methyl 4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate?
The InChIKey is XLHJUIHGLYVAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-20(2)24-6-4-5-7-25(24)28-32-18-27-29(34-28)37(30(39)33-27)19-21-8-10-23(11-9-21)38-17-14-26(35-38)22-12-15-36(16-13-22)31(40)41-3/h4-11,14,17-18,20,22H,12-13,15-16,19H2,1-3H3,(H,33,39).
What are the key properties of methyl 4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate?
methyl 4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 551.65 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 129139565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).