1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine

C20H27FN6O — CID 130372431

IUPAC1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
SMILES[H]/N=C(\c1cc(N2CCC(N(C)C)C2)ncn1)c1cc(OC(C)C)c(F)cc1N
InChIInChI=1S/C20H27FN6O/c1-12(2)28-18-7-14(16(22)8-15(18)21)20(23)17-9-19(25-11-24-17)27-6-5-13(10-27)26(3)4/h7-9,11-13,23H,5-6,10,22H2,1-4H3/b23-20-
InChIKeyPOIAVSOANGRHRJ-ATJXCDBQSA-N
MW386.48 g/mol
LogP2.54
Rot. Bonds6

About 1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine

1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 130372431) has the molecular formula C20H27FN6O and a molecular weight of 386.48 g/mol. Its IUPAC name is 1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID130372431
Molecular FormulaC20H27FN6O
Molecular Weight386.48 g/mol
Exact Mass386.22
IUPAC Name1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
SMILES[H]/N=C(\c1cc(N2CCC(N(C)C)C2)ncn1)c1cc(OC(C)C)c(F)cc1N
InChIInChI=1S/C20H27FN6O/c1-12(2)28-18-7-14(16(22)8-15(18)21)20(23)17-9-19(25-11-24-17)27-6-5-13(10-27)26(3)4/h7-9,11-13,23H,5-6,10,22H2,1-4H3/b23-20-
InChIKeyPOIAVSOANGRHRJ-ATJXCDBQSA-N
XLogP2.54
TPSA91.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 144694583
2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
CID 123529164
5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 130372423
3-[4-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol
CID 123564339
2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
CID 144694428
5-fluoro-4-(1-methylcyclopropyl)oxy-2-[6-[(3S)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboximidoyl]aniline
CID 144694862
(3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 130414241
(3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 144694465
1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-ol
CID 123896610
2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
CID 123628878
4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 123143355
5-fluoro-2-[6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 123315243

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine (CID 130372431) is 1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine is [H]/N=C(\c1cc(N2CCC(N(C)C)C2)ncn1)c1cc(OC(C)C)c(F)cc1N.
What is the InChIKey of 1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is POIAVSOANGRHRJ-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H27FN6O/c1-12(2)28-18-7-14(16(22)8-15(18)21)20(23)17-9-19(25-11-24-17)27-6-5-13(10-27)26(3)4/h7-9,11-13,23H,5-6,10,22H2,1-4H3/b23-20-.
What are the key properties of 1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine?
1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 386.48 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 130372431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).