tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate

C35H44N8O4 — CID 176903986

IUPACtert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCC(N3CCC(n4c(=O)n(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)CC3)CC2)C1
InChIInChI=1S/C35H44N8O4/c1-35(2,3)47-34(45)41-21-27(22-41)40-17-13-24(14-18-40)39-19-15-26(16-20-39)43-32-30(31(36)37-23-38-32)42(33(43)44)25-9-11-29(12-10-25)46-28-7-5-4-6-8-28/h4-12,23-24,26-27H,13-22H2,1-3H3,(H2,36,37,38)
InChIKeyHXRWZFFQPGNPEL-UHFFFAOYSA-N
MW640.79 g/mol
LogP4.68
Rot. Bonds6

About tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate (PubChem CID 176903986) has the molecular formula C35H44N8O4 and a molecular weight of 640.79 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate
PubChem CID176903986
Molecular FormulaC35H44N8O4
Molecular Weight640.79 g/mol
Exact Mass640.35
IUPAC Nametert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCC(N3CCC(n4c(=O)n(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)CC3)CC2)C1
InChIInChI=1S/C35H44N8O4/c1-35(2,3)47-34(45)41-21-27(22-41)40-17-13-24(14-18-40)39-19-15-26(16-20-39)43-32-30(31(36)37-23-38-32)42(33(43)44)25-9-11-29(12-10-25)46-28-7-5-4-6-8-28/h4-12,23-24,26-27H,13-22H2,1-3H3,(H2,36,37,38)
InChIKeyHXRWZFFQPGNPEL-UHFFFAOYSA-N
XLogP4.68
TPSA123.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate
CID 176903994
tert-butyl (3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidine-1-carboxylate
CID 175992030
tert-butyl 4-[4-[6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-8-oxopurin-9-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 175992145
6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one
CID 130300783
tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate
CID 138677140
6-amino-7-(4-phenoxyphenyl)-9-[1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidin-4-yl]purin-8-one;hydrochloride
CID 175992119
6-amino-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride
CID 170946728
6-amino-9-[1-[2-[1-(azetidin-3-yl)piperidin-4-yl]ethyl]piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 176904011
2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 122512000
(Z)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile
CID 122511966
2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile
CID 122511816
4-amino-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 122511868

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate (CID 176903986) is tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CCC(N3CCC(n4c(=O)n(-c5ccc(Oc6ccccc6)cc5)c5c(N)ncnc54)CC3)CC2)C1.
What is the InChIKey of tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate?
The InChIKey is HXRWZFFQPGNPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N8O4/c1-35(2,3)47-34(45)41-21-27(22-41)40-17-13-24(14-18-40)39-19-15-26(16-20-39)43-32-30(31(36)37-23-38-32)42(33(43)44)25-9-11-29(12-10-25)46-28-7-5-4-6-8-28/h4-12,23-24,26-27H,13-22H2,1-3H3,(H2,36,37,38).
What are the key properties of tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate has a molecular weight of 640.79 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 176903986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).