tert-butyl 4-[2-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]ethyl]piperazine-1-carboxylate

C33H41N7O4 — CID 58285264

IUPACtert-butyl 4-[2-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCn2cnc3c(-c4cccc(OCc5ccccc5)c4)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C33H41N7O4/c1-33(2,3)44-32(41)39-15-12-37(13-16-39)14-17-40-24-34-29-28(35-31(36-30(29)40)38-18-20-42-21-19-38)26-10-7-11-27(22-26)43-23-25-8-5-4-6-9-25/h4-11,22,24H,12-21,23H2,1-3H3
InChIKeyJZZQXVQKBMIASE-UHFFFAOYSA-N
MW599.74 g/mol
LogP4.46
Rot. Bonds8

About tert-butyl 4-[2-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]ethyl]piperazine-1-carboxylate (PubChem CID 58285264) has the molecular formula C33H41N7O4 and a molecular weight of 599.74 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]ethyl]piperazine-1-carboxylate
PubChem CID58285264
Molecular FormulaC33H41N7O4
Molecular Weight599.74 g/mol
Exact Mass599.32
IUPAC Nametert-butyl 4-[2-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCn2cnc3c(-c4cccc(OCc5ccccc5)c4)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C33H41N7O4/c1-33(2,3)44-32(41)39-15-12-37(13-16-39)14-17-40-24-34-29-28(35-31(36-30(29)40)38-18-20-42-21-19-38)26-10-7-11-27(22-26)43-23-25-8-5-4-6-9-25/h4-11,22,24H,12-21,23H2,1-3H3
InChIKeyJZZQXVQKBMIASE-UHFFFAOYSA-N
XLogP4.46
TPSA98.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.74
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[2-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]ethyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]ethyl]piperazine-1-carboxylate (CID 58285264) is tert-butyl 4-[2-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCn2cnc3c(-c4cccc(OCc5ccccc5)c4)nc(N4CCOCC4)nc32)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is JZZQXVQKBMIASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O4/c1-33(2,3)44-32(41)39-15-12-37(13-16-39)14-17-40-24-34-29-28(35-31(36-30(29)40)38-18-20-42-21-19-38)26-10-7-11-27(22-26)43-23-25-8-5-4-6-9-25/h4-11,22,24H,12-21,23H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 599.74 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)purin-9-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 58285264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).