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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Related Compounds

4-[5-(4-fluorophenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 118446782
4-[2-(butylamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexane-1-carbaldehyde
CID 123503154
2-(butylamino)-8-cyclohexyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-5-one
CID 142517752
4-[2-(butylamino)-5-(5-fluoro-2-pyridinyl)pyrimidin-4-yl]iminocyclohexan-1-ol
CID 123790584
[4-[2-(butylamino)-5-(4-piperazin-1-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl] acetate
CID 126569591
4-[2-(pentylamino)-5-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 169495040
N-[5-(butylamino)-2-pyridinyl]-4-fluorobenzenesulfonamide
CID 113024035
N-butyl-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 109145085
N-butyl-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-7-amine
CID 46847294
2-N-butyl-8-cyclohexyl-5-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,5-diamine
CID 137419886
4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112882820
N-butyl-8-cyclohexyl-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine
CID 142517727

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).