N-butyl-5-(4-fluorophenyl)-7-(4-nitrosocyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine

C22H26FN5O — CID 123923344

IUPACN-butyl-5-(4-fluorophenyl)-7-(4-nitrosocyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine
SMILESCCCCNc1ncc2c(n1)c(C1CCC(N=O)CC1)cn2-c1ccc(F)cc1
InChIInChI=1S/C22H26FN5O/c1-2-3-12-24-22-25-13-20-21(26-22)19(15-4-8-17(27-29)9-5-15)14-28(20)18-10-6-16(23)7-11-18/h6-7,10-11,13-15,17H,2-5,8-9,12H2,1H3,(H,24,25,26)
InChIKeyHOXHSSASYMWKIZ-UHFFFAOYSA-N
MW395.48 g/mol
LogP5.56
Rot. Bonds7

About N-butyl-5-(4-fluorophenyl)-7-(4-nitrosocyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine

N-butyl-5-(4-fluorophenyl)-7-(4-nitrosocyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 123923344) has the molecular formula C22H26FN5O and a molecular weight of 395.48 g/mol. Its IUPAC name is N-butyl-5-(4-fluorophenyl)-7-(4-nitrosocyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-butyl-5-(4-fluorophenyl)-7-(4-nitrosocyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID123923344
Molecular FormulaC22H26FN5O
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC NameN-butyl-5-(4-fluorophenyl)-7-(4-nitrosocyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine
SMILESCCCCNc1ncc2c(n1)c(C1CCC(N=O)CC1)cn2-c1ccc(F)cc1
InChIInChI=1S/C22H26FN5O/c1-2-3-12-24-22-25-13-20-21(26-22)19(15-4-8-17(27-29)9-5-15)14-28(20)18-10-6-16(23)7-11-18/h6-7,10-11,13-15,17H,2-5,8-9,12H2,1H3,(H,24,25,26)
InChIKeyHOXHSSASYMWKIZ-UHFFFAOYSA-N
XLogP5.56
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-butyl-5-(4-fluorophenyl)-7-(4-nitrosocyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of N-butyl-5-(4-fluorophenyl)-7-(4-nitrosocyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine (CID 123923344) is N-butyl-5-(4-fluorophenyl)-7-(4-nitrosocyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for N-butyl-5-(4-fluorophenyl)-7-(4-nitrosocyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for N-butyl-5-(4-fluorophenyl)-7-(4-nitrosocyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine is CCCCNc1ncc2c(n1)c(C1CCC(N=O)CC1)cn2-c1ccc(F)cc1.
What is the InChIKey of N-butyl-5-(4-fluorophenyl)-7-(4-nitrosocyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is HOXHSSASYMWKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O/c1-2-3-12-24-22-25-13-20-21(26-22)19(15-4-8-17(27-29)9-5-15)14-28(20)18-10-6-16(23)7-11-18/h6-7,10-11,13-15,17H,2-5,8-9,12H2,1H3,(H,24,25,26).
What are the key properties of N-butyl-5-(4-fluorophenyl)-7-(4-nitrosocyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine?
N-butyl-5-(4-fluorophenyl)-7-(4-nitrosocyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 395.48 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(4-fluorophenyl)-7-(4-nitrosocyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 123923344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).