5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-6-fluoro-2,3-dihydroindole-1-carbaldehyde

C17H19FN6O — CID 178092655

IUPAC5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-6-fluoro-2,3-dihydroindole-1-carbaldehyde
SMILES[H]/N=C(\c1cc2c(cc1F)N(C=O)CC2)c1c(N)ncnc1NC(C)C
InChIInChI=1S/C17H19FN6O/c1-9(2)23-17-14(16(20)21-7-22-17)15(19)11-5-10-3-4-24(8-25)13(10)6-12(11)18/h5-9,19H,3-4H2,1-2H3,(H3,20,21,22,23)/b19-15+
InChIKeyJIVAANZYUMNJDY-XDJHFCHBSA-N
MW342.38 g/mol
LogP1.95
Rot. Bonds5

About 5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-6-fluoro-2,3-dihydroindole-1-carbaldehyde

5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-6-fluoro-2,3-dihydroindole-1-carbaldehyde (PubChem CID 178092655) has the molecular formula C17H19FN6O and a molecular weight of 342.38 g/mol. Its IUPAC name is 5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-6-fluoro-2,3-dihydroindole-1-carbaldehyde.

Molecular Properties

Compound Name5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-6-fluoro-2,3-dihydroindole-1-carbaldehyde
PubChem CID178092655
Molecular FormulaC17H19FN6O
Molecular Weight342.38 g/mol
Exact Mass342.16
IUPAC Name5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-6-fluoro-2,3-dihydroindole-1-carbaldehyde
SMILES[H]/N=C(\c1cc2c(cc1F)N(C=O)CC2)c1c(N)ncnc1NC(C)C
InChIInChI=1S/C17H19FN6O/c1-9(2)23-17-14(16(20)21-7-22-17)15(19)11-5-10-3-4-24(8-25)13(10)6-12(11)18/h5-9,19H,3-4H2,1-2H3,(H3,20,21,22,23)/b19-15+
InChIKeyJIVAANZYUMNJDY-XDJHFCHBSA-N
XLogP1.95
TPSA107.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-6-fluoro-2,3-dihydroindole-1-carbaldehyde?
The IUPAC name of 5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-6-fluoro-2,3-dihydroindole-1-carbaldehyde (CID 178092655) is 5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-6-fluoro-2,3-dihydroindole-1-carbaldehyde.
What is the SMILES notation for 5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-6-fluoro-2,3-dihydroindole-1-carbaldehyde?
The canonical SMILES for 5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-6-fluoro-2,3-dihydroindole-1-carbaldehyde is [H]/N=C(\c1cc2c(cc1F)N(C=O)CC2)c1c(N)ncnc1NC(C)C.
What is the InChIKey of 5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-6-fluoro-2,3-dihydroindole-1-carbaldehyde?
The InChIKey is JIVAANZYUMNJDY-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H19FN6O/c1-9(2)23-17-14(16(20)21-7-22-17)15(19)11-5-10-3-4-24(8-25)13(10)6-12(11)18/h5-9,19H,3-4H2,1-2H3,(H3,20,21,22,23)/b19-15+.
What are the key properties of 5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-6-fluoro-2,3-dihydroindole-1-carbaldehyde?
5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-6-fluoro-2,3-dihydroindole-1-carbaldehyde has a molecular weight of 342.38 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-6-fluoro-2,3-dihydroindole-1-carbaldehyde is sourced from PubChem (CID 178092655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).