4-[2-chloro-6-(methylamino)purin-9-yl]butyl N-[(3-cyanophenyl)methyl]carbamate

C19H20ClN7O2 — CID 145395713

IUPAC4-[2-chloro-6-(methylamino)purin-9-yl]butyl N-[(3-cyanophenyl)methyl]carbamate
SMILESCNc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C19H20ClN7O2/c1-22-16-15-17(26-18(20)25-16)27(12-24-15)7-2-3-8-29-19(28)23-11-14-6-4-5-13(9-14)10-21/h4-6,9,12H,2-3,7-8,11H2,1H3,(H,23,28)(H,22,25,26)
InChIKeyHONGKRJECSKLST-UHFFFAOYSA-N
MW413.87 g/mol
LogP3.10
Rot. Bonds8

About 4-[2-chloro-6-(methylamino)purin-9-yl]butyl N-[(3-cyanophenyl)methyl]carbamate

4-[2-chloro-6-(methylamino)purin-9-yl]butyl N-[(3-cyanophenyl)methyl]carbamate (PubChem CID 145395713) has the molecular formula C19H20ClN7O2 and a molecular weight of 413.87 g/mol. Its IUPAC name is 4-[2-chloro-6-(methylamino)purin-9-yl]butyl N-[(3-cyanophenyl)methyl]carbamate.

Molecular Properties

Compound Name4-[2-chloro-6-(methylamino)purin-9-yl]butyl N-[(3-cyanophenyl)methyl]carbamate
PubChem CID145395713
Molecular FormulaC19H20ClN7O2
Molecular Weight413.87 g/mol
Exact Mass413.14
IUPAC Name4-[2-chloro-6-(methylamino)purin-9-yl]butyl N-[(3-cyanophenyl)methyl]carbamate
SMILESCNc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C19H20ClN7O2/c1-22-16-15-17(26-18(20)25-16)27(12-24-15)7-2-3-8-29-19(28)23-11-14-6-4-5-13(9-14)10-21/h4-6,9,12H,2-3,7-8,11H2,1H3,(H,23,28)(H,22,25,26)
InChIKeyHONGKRJECSKLST-UHFFFAOYSA-N
XLogP3.10
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-chloro-6-(methylamino)purin-9-yl]butyl N-[(3-cyanophenyl)methyl]carbamate?
The IUPAC name of 4-[2-chloro-6-(methylamino)purin-9-yl]butyl N-[(3-cyanophenyl)methyl]carbamate (CID 145395713) is 4-[2-chloro-6-(methylamino)purin-9-yl]butyl N-[(3-cyanophenyl)methyl]carbamate.
What is the SMILES notation for 4-[2-chloro-6-(methylamino)purin-9-yl]butyl N-[(3-cyanophenyl)methyl]carbamate?
The canonical SMILES for 4-[2-chloro-6-(methylamino)purin-9-yl]butyl N-[(3-cyanophenyl)methyl]carbamate is CNc1nc(Cl)nc2c1ncn2CCCCOC(=O)NCc1cccc(C#N)c1.
What is the InChIKey of 4-[2-chloro-6-(methylamino)purin-9-yl]butyl N-[(3-cyanophenyl)methyl]carbamate?
The InChIKey is HONGKRJECSKLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O2/c1-22-16-15-17(26-18(20)25-16)27(12-24-15)7-2-3-8-29-19(28)23-11-14-6-4-5-13(9-14)10-21/h4-6,9,12H,2-3,7-8,11H2,1H3,(H,23,28)(H,22,25,26).
What are the key properties of 4-[2-chloro-6-(methylamino)purin-9-yl]butyl N-[(3-cyanophenyl)methyl]carbamate?
4-[2-chloro-6-(methylamino)purin-9-yl]butyl N-[(3-cyanophenyl)methyl]carbamate has a molecular weight of 413.87 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-(methylamino)purin-9-yl]butyl N-[(3-cyanophenyl)methyl]carbamate is sourced from PubChem (CID 145395713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).