4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-hydroxybutyl)pyrimidine-5-carboxamide

C24H24FN5O2 — CID 162624263

IUPAC4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-hydroxybutyl)pyrimidine-5-carboxamide
SMILESO=C(NCCCCO)c1cncnc1Nc1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C24H24FN5O2/c25-19-5-3-4-17(12-19)15-30-10-8-18-13-20(6-7-22(18)30)29-23-21(14-26-16-28-23)24(32)27-9-1-2-11-31/h3-8,10,12-14,16,31H,1-2,9,11,15H2,(H,27,32)(H,26,28,29)
InChIKeyUQIWIYFQJGVXRZ-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.86
Rot. Bonds9

About 4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-hydroxybutyl)pyrimidine-5-carboxamide

4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-hydroxybutyl)pyrimidine-5-carboxamide (PubChem CID 162624263) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-hydroxybutyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-hydroxybutyl)pyrimidine-5-carboxamide
PubChem CID162624263
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-hydroxybutyl)pyrimidine-5-carboxamide
SMILESO=C(NCCCCO)c1cncnc1Nc1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C24H24FN5O2/c25-19-5-3-4-17(12-19)15-30-10-8-18-13-20(6-7-22(18)30)29-23-21(14-26-16-28-23)24(32)27-9-1-2-11-31/h3-8,10,12-14,16,31H,1-2,9,11,15H2,(H,27,32)(H,26,28,29)
InChIKeyUQIWIYFQJGVXRZ-UHFFFAOYSA-N
XLogP3.86
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.86
H-Bond Donors ≤ 53
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 4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-hydroxybutyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-hydroxybutyl)pyrimidine-5-carboxamide (CID 162624263) is 4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-hydroxybutyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-hydroxybutyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-hydroxybutyl)pyrimidine-5-carboxamide is O=C(NCCCCO)c1cncnc1Nc1ccc2c(ccn2Cc2cccc(F)c2)c1.
What is the InChIKey of 4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-hydroxybutyl)pyrimidine-5-carboxamide?
The InChIKey is UQIWIYFQJGVXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2/c25-19-5-3-4-17(12-19)15-30-10-8-18-13-20(6-7-22(18)30)29-23-21(14-26-16-28-23)24(32)27-9-1-2-11-31/h3-8,10,12-14,16,31H,1-2,9,11,15H2,(H,27,32)(H,26,28,29).
What are the key properties of 4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-hydroxybutyl)pyrimidine-5-carboxamide?
4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-hydroxybutyl)pyrimidine-5-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]-N-(4-hydroxybutyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 162624263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).