4-(6-amino-2-chloropurin-9-yl)butyl N-(3H-inden-5-ylmethyl)carbamate

C20H21ClN6O2 — CID 157171938

IUPAC4-(6-amino-2-chloropurin-9-yl)butyl N-(3H-inden-5-ylmethyl)carbamate
SMILESNc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc2c(c1)CC=C2
InChIInChI=1S/C20H21ClN6O2/c21-19-25-17(22)16-18(26-19)27(12-24-16)8-1-2-9-29-20(28)23-11-13-6-7-14-4-3-5-15(14)10-13/h3-4,6-7,10,12H,1-2,5,8-9,11H2,(H,23,28)(H2,22,25,26)
InChIKeyCCIRXLOJRZUIEH-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.34
Rot. Bonds7

About 4-(6-amino-2-chloropurin-9-yl)butyl N-(3H-inden-5-ylmethyl)carbamate

4-(6-amino-2-chloropurin-9-yl)butyl N-(3H-inden-5-ylmethyl)carbamate (PubChem CID 157171938) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)butyl N-(3H-inden-5-ylmethyl)carbamate.

Molecular Properties

Compound Name4-(6-amino-2-chloropurin-9-yl)butyl N-(3H-inden-5-ylmethyl)carbamate
PubChem CID157171938
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name4-(6-amino-2-chloropurin-9-yl)butyl N-(3H-inden-5-ylmethyl)carbamate
SMILESNc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc2c(c1)CC=C2
InChIInChI=1S/C20H21ClN6O2/c21-19-25-17(22)16-18(26-19)27(12-24-16)8-1-2-9-29-20(28)23-11-13-6-7-14-4-3-5-15(14)10-13/h3-4,6-7,10,12H,1-2,5,8-9,11H2,(H,23,28)(H2,22,25,26)
InChIKeyCCIRXLOJRZUIEH-UHFFFAOYSA-N
XLogP3.34
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(2-fluoropropan-2-yl)phenyl]methyl]carbamate
CID 170198156
4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-methylsulfonylindol-5-yl)methyl]carbamate
CID 138611615
4-(6-amino-2-chloropurin-9-yl)butyl N-[[4-(cyclopropylsulfonylamino)phenyl]methyl]carbamate
CID 138609662
4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-cyclohexa-1,3-dien-1-ylsulfonylindol-5-yl)methyl]carbamate
CID 170202970
4-(6-amino-2-chloropurin-9-yl)butyl N-[(4-ethoxy-2,6-difluorophenyl)methyl]carbamate;ethane
CID 145395687
4-(6-amino-2-chloropurin-9-yl)butyl N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 138609682
4-(6-amino-2-propan-2-yloxypurin-9-yl)butyl N-[[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138611466
4-(2-chloro-6-methylpurin-9-yl)butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate
CID 158847938
4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 138611751
4-(6-amino-2-fluoropurin-9-yl)butyl N-[[2-chloro-3-methyl-6-(trifluoromethyl)phenyl]methyl]carbamate
CID 170198231
4-(6-amino-2-propoxypurin-9-yl)butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138610861
4-[6-amino-2-[(Z)-prop-1-enyl]purin-9-yl]butyl N-[[4-[(4-methylphenyl)methylsulfamoyl]phenyl]methyl]carbamate
CID 138611646

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-(3H-inden-5-ylmethyl)carbamate?
The IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-(3H-inden-5-ylmethyl)carbamate (CID 157171938) is 4-(6-amino-2-chloropurin-9-yl)butyl N-(3H-inden-5-ylmethyl)carbamate.
What is the SMILES notation for 4-(6-amino-2-chloropurin-9-yl)butyl N-(3H-inden-5-ylmethyl)carbamate?
The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)butyl N-(3H-inden-5-ylmethyl)carbamate is Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc2c(c1)CC=C2.
What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)butyl N-(3H-inden-5-ylmethyl)carbamate?
The InChIKey is CCIRXLOJRZUIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c21-19-25-17(22)16-18(26-19)27(12-24-16)8-1-2-9-29-20(28)23-11-13-6-7-14-4-3-5-15(14)10-13/h3-4,6-7,10,12H,1-2,5,8-9,11H2,(H,23,28)(H2,22,25,26).
What are the key properties of 4-(6-amino-2-chloropurin-9-yl)butyl N-(3H-inden-5-ylmethyl)carbamate?
4-(6-amino-2-chloropurin-9-yl)butyl N-(3H-inden-5-ylmethyl)carbamate has a molecular weight of 412.88 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-chloropurin-9-yl)butyl N-(3H-inden-5-ylmethyl)carbamate is sourced from PubChem (CID 157171938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).