4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-cyclohexa-1,3-dien-1-ylsulfonylindol-5-yl)methyl]carbamate

C25H26ClN7O4S — CID 170202970

IUPAC4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-cyclohexa-1,3-dien-1-ylsulfonylindol-5-yl)methyl]carbamate
SMILESNc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc2c(ccn2S(=O)(=O)C2=CC=CCC2)c1
InChIInChI=1S/C25H26ClN7O4S/c26-24-30-22(27)21-23(31-24)32(16-29-21)11-4-5-13-37-25(34)28-15-17-8-9-20-18(14-17)10-12-33(20)38(35,36)19-6-2-1-3-7-19/h1-2,6,8-10,12,14,16H,3-5,7,11,13,15H2,(H,28,34)(H2,27,30,31)
InChIKeyULFYLOAHTJOMOH-UHFFFAOYSA-N
MW556.05 g/mol
LogP4.14
Rot. Bonds9

About 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-cyclohexa-1,3-dien-1-ylsulfonylindol-5-yl)methyl]carbamate

4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-cyclohexa-1,3-dien-1-ylsulfonylindol-5-yl)methyl]carbamate (PubChem CID 170202970) has the molecular formula C25H26ClN7O4S and a molecular weight of 556.05 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-cyclohexa-1,3-dien-1-ylsulfonylindol-5-yl)methyl]carbamate.

Molecular Properties

Compound Name4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-cyclohexa-1,3-dien-1-ylsulfonylindol-5-yl)methyl]carbamate
PubChem CID170202970
Molecular FormulaC25H26ClN7O4S
Molecular Weight556.05 g/mol
Exact Mass555.15
IUPAC Name4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-cyclohexa-1,3-dien-1-ylsulfonylindol-5-yl)methyl]carbamate
SMILESNc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc2c(ccn2S(=O)(=O)C2=CC=CCC2)c1
InChIInChI=1S/C25H26ClN7O4S/c26-24-30-22(27)21-23(31-24)32(16-29-21)11-4-5-13-37-25(34)28-15-17-8-9-20-18(14-17)10-12-33(20)38(35,36)19-6-2-1-3-7-19/h1-2,6,8-10,12,14,16H,3-5,7,11,13,15H2,(H,28,34)(H2,27,30,31)
InChIKeyULFYLOAHTJOMOH-UHFFFAOYSA-N
XLogP4.14
TPSA147.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.05
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-cyclohexa-1,3-dien-1-ylsulfonylindol-5-yl)methyl]carbamate?
The IUPAC name of 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-cyclohexa-1,3-dien-1-ylsulfonylindol-5-yl)methyl]carbamate (CID 170202970) is 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-cyclohexa-1,3-dien-1-ylsulfonylindol-5-yl)methyl]carbamate.
What is the SMILES notation for 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-cyclohexa-1,3-dien-1-ylsulfonylindol-5-yl)methyl]carbamate?
The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-cyclohexa-1,3-dien-1-ylsulfonylindol-5-yl)methyl]carbamate is Nc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1ccc2c(ccn2S(=O)(=O)C2=CC=CCC2)c1.
What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-cyclohexa-1,3-dien-1-ylsulfonylindol-5-yl)methyl]carbamate?
The InChIKey is ULFYLOAHTJOMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O4S/c26-24-30-22(27)21-23(31-24)32(16-29-21)11-4-5-13-37-25(34)28-15-17-8-9-20-18(14-17)10-12-33(20)38(35,36)19-6-2-1-3-7-19/h1-2,6,8-10,12,14,16H,3-5,7,11,13,15H2,(H,28,34)(H2,27,30,31).
What are the key properties of 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-cyclohexa-1,3-dien-1-ylsulfonylindol-5-yl)methyl]carbamate?
4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-cyclohexa-1,3-dien-1-ylsulfonylindol-5-yl)methyl]carbamate has a molecular weight of 556.05 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-chloropurin-9-yl)butyl N-[(1-cyclohexa-1,3-dien-1-ylsulfonylindol-5-yl)methyl]carbamate is sourced from PubChem (CID 170202970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).