6-amino-9-[2-(methylamino)ethyl]-7-(4-phenoxyphenyl)purin-8-one;tert-butyl N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-N-methylcarbamate

C59H69N17O9 — CID 157277826

IUPAC6-amino-9-[2-(methylamino)ethyl]-7-(4-phenoxyphenyl)purin-8-one;tert-butyl N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-N-methylcarbamate
SMILESCN(CCN1C(=O)Cc2c(N)ncnc21)C(=O)OC(C)(C)C.CN(CCn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21)C(=O)OC(C)(C)C.CNCCn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C25H28N6O4.C20H20N6O2.C14H21N5O3/c1-25(2,3)35-24(33)29(4)14-15-30-22-20(21(26)27-16-28-22)31(23(30)32)17-10-12-19(13-11-17)34-18-8-6-5-7-9-18;1-22-11-12-25-19-17(18(21)23-13-24-19)26(20(25)27)14-7-9-16(10-8-14)28-15-5-3-2-4-6-15;1-14(2,3)22-13(21)18(4)5-6-19-10(20)7-9-11(15)16-8-17-12(9)19/h5-13,16H,14-15H2,1-4H3,(H2,26,27,28);2-10,13,22H,11-12H2,1H3,(H2,21,23,24);8H,5-7H2,1-4H3,(H2,15,16,17)
InChIKeyAZHSUVDUSOWOLI-UHFFFAOYSA-N
MW1160.31 g/mol
LogP6.81
Rot. Bonds15

About 6-amino-9-[2-(methylamino)ethyl]-7-(4-phenoxyphenyl)purin-8-one;tert-butyl N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-N-methylcarbamate

6-amino-9-[2-(methylamino)ethyl]-7-(4-phenoxyphenyl)purin-8-one;tert-butyl N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-N-methylcarbamate (PubChem CID 157277826) has the molecular formula C59H69N17O9 and a molecular weight of 1160.31 g/mol. Its IUPAC name is 6-amino-9-[2-(methylamino)ethyl]-7-(4-phenoxyphenyl)purin-8-one;tert-butyl N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name6-amino-9-[2-(methylamino)ethyl]-7-(4-phenoxyphenyl)purin-8-one;tert-butyl N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-N-methylcarbamate
PubChem CID157277826
Molecular FormulaC59H69N17O9
Molecular Weight1160.31 g/mol
Exact Mass1159.55
IUPAC Name6-amino-9-[2-(methylamino)ethyl]-7-(4-phenoxyphenyl)purin-8-one;tert-butyl N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-N-methylcarbamate
SMILESCN(CCN1C(=O)Cc2c(N)ncnc21)C(=O)OC(C)(C)C.CN(CCn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21)C(=O)OC(C)(C)C.CNCCn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C25H28N6O4.C20H20N6O2.C14H21N5O3/c1-25(2,3)35-24(33)29(4)14-15-30-22-20(21(26)27-16-28-22)31(23(30)32)17-10-12-19(13-11-17)34-18-8-6-5-7-9-18;1-22-11-12-25-19-17(18(21)23-13-24-19)26(20(25)27)14-7-9-16(10-8-14)28-15-5-3-2-4-6-15;1-14(2,3)22-13(21)18(4)5-6-19-10(20)7-9-11(15)16-8-17-12(9)19/h5-13,16H,14-15H2,1-4H3,(H2,26,27,28);2-10,13,22H,11-12H2,1H3,(H2,21,23,24);8H,5-7H2,1-4H3,(H2,15,16,17)
InChIKeyAZHSUVDUSOWOLI-UHFFFAOYSA-N
XLogP6.81
TPSA319.14 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.31
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Analyze 6-amino-9-[2-(methylamino)ethyl]-7-(4-phenoxyphenyl)purin-8-one;tert-butyl N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-N-methylcarbamate 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 6-amino-9-[2-(methylamino)ethyl]-7-(4-phenoxyphenyl)purin-8-one;tert-butyl N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-N-methylcarbamate?
The IUPAC name of 6-amino-9-[2-(methylamino)ethyl]-7-(4-phenoxyphenyl)purin-8-one;tert-butyl N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-N-methylcarbamate (CID 157277826) is 6-amino-9-[2-(methylamino)ethyl]-7-(4-phenoxyphenyl)purin-8-one;tert-butyl N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-N-methylcarbamate.
What is the SMILES notation for 6-amino-9-[2-(methylamino)ethyl]-7-(4-phenoxyphenyl)purin-8-one;tert-butyl N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-N-methylcarbamate?
The canonical SMILES for 6-amino-9-[2-(methylamino)ethyl]-7-(4-phenoxyphenyl)purin-8-one;tert-butyl N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-N-methylcarbamate is CN(CCN1C(=O)Cc2c(N)ncnc21)C(=O)OC(C)(C)C.CN(CCn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21)C(=O)OC(C)(C)C.CNCCn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.
What is the InChIKey of 6-amino-9-[2-(methylamino)ethyl]-7-(4-phenoxyphenyl)purin-8-one;tert-butyl N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-N-methylcarbamate?
The InChIKey is AZHSUVDUSOWOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4.C20H20N6O2.C14H21N5O3/c1-25(2,3)35-24(33)29(4)14-15-30-22-20(21(26)27-16-28-22)31(23(30)32)17-10-12-19(13-11-17)34-18-8-6-5-7-9-18;1-22-11-12-25-19-17(18(21)23-13-24-19)26(20(25)27)14-7-9-16(10-8-14)28-15-5-3-2-4-6-15;1-14(2,3)22-13(21)18(4)5-6-19-10(20)7-9-11(15)16-8-17-12(9)19/h5-13,16H,14-15H2,1-4H3,(H2,26,27,28);2-10,13,22H,11-12H2,1H3,(H2,21,23,24);8H,5-7H2,1-4H3,(H2,15,16,17).
What are the key properties of 6-amino-9-[2-(methylamino)ethyl]-7-(4-phenoxyphenyl)purin-8-one;tert-butyl N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-N-methylcarbamate?
6-amino-9-[2-(methylamino)ethyl]-7-(4-phenoxyphenyl)purin-8-one;tert-butyl N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-N-methylcarbamate has a molecular weight of 1160.31 g/mol, XLogP of 6.81, 15 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[2-(methylamino)ethyl]-7-(4-phenoxyphenyl)purin-8-one;tert-butyl N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylcarbamate;tert-butyl N-[2-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-N-methylcarbamate is sourced from PubChem (CID 157277826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).