4-amino-6-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carbaldehyde

C20H16FN5O — CID 88536340

IUPAC4-amino-6-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carbaldehyde
SMILESNc1ncnc(Nc2ccc3c(ccn3Cc3cccc(F)c3)c2)c1C=O
InChIInChI=1S/C20H16FN5O/c21-15-3-1-2-13(8-15)10-26-7-6-14-9-16(4-5-18(14)26)25-20-17(11-27)19(22)23-12-24-20/h1-9,11-12H,10H2,(H3,22,23,24,25)
InChIKeyAYAQSQPKQBJZQB-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.76
Rot. Bonds5

About 4-amino-6-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carbaldehyde

4-amino-6-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carbaldehyde (PubChem CID 88536340) has the molecular formula C20H16FN5O and a molecular weight of 361.38 g/mol. Its IUPAC name is 4-amino-6-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-amino-6-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carbaldehyde
PubChem CID88536340
Molecular FormulaC20H16FN5O
Molecular Weight361.38 g/mol
Exact Mass361.13
IUPAC Name4-amino-6-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carbaldehyde
SMILESNc1ncnc(Nc2ccc3c(ccn3Cc3cccc(F)c3)c2)c1C=O
InChIInChI=1S/C20H16FN5O/c21-15-3-1-2-13(8-15)10-26-7-6-14-9-16(4-5-18(14)26)25-20-17(11-27)19(22)23-12-24-20/h1-9,11-12H,10H2,(H3,22,23,24,25)
InChIKeyAYAQSQPKQBJZQB-UHFFFAOYSA-N
XLogP3.76
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-6-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-amino-6-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carbaldehyde (CID 88536340) is 4-amino-6-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-amino-6-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-amino-6-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carbaldehyde is Nc1ncnc(Nc2ccc3c(ccn3Cc3cccc(F)c3)c2)c1C=O.
What is the InChIKey of 4-amino-6-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carbaldehyde?
The InChIKey is AYAQSQPKQBJZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O/c21-15-3-1-2-13(8-15)10-26-7-6-14-9-16(4-5-18(14)26)25-20-17(11-27)19(22)23-12-24-20/h1-9,11-12H,10H2,(H3,22,23,24,25).
What are the key properties of 4-amino-6-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carbaldehyde?
4-amino-6-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carbaldehyde has a molecular weight of 361.38 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[1-[(3-fluorophenyl)methyl]indol-5-yl]amino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 88536340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).