2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline

C21H27FN6O — CID 123529164

IUPAC2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
SMILES[H]/N=C(\c1cc(N2CCN(C3CC3)CC2)ncn1)c1cc(OC(C)C)c(F)cc1N
InChIInChI=1S/C21H27FN6O/c1-13(2)29-19-9-15(17(23)10-16(19)22)21(24)18-11-20(26-12-25-18)28-7-5-27(6-8-28)14-3-4-14/h9-14,24H,3-8,23H2,1-2H3/b24-21-
InChIKeyICYJSFRYUYIHKI-FLFQWRMESA-N
MW398.49 g/mol
LogP2.69
Rot. Bonds6

About 2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline

2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline (PubChem CID 123529164) has the molecular formula C21H27FN6O and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
PubChem CID123529164
Molecular FormulaC21H27FN6O
Molecular Weight398.49 g/mol
Exact Mass398.22
IUPAC Name2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
SMILES[H]/N=C(\c1cc(N2CCN(C3CC3)CC2)ncn1)c1cc(OC(C)C)c(F)cc1N
InChIInChI=1S/C21H27FN6O/c1-13(2)29-19-9-15(17(23)10-16(19)22)21(24)18-11-20(26-12-25-18)28-7-5-27(6-8-28)14-3-4-14/h9-14,24H,3-8,23H2,1-2H3/b24-21-
InChIKeyICYJSFRYUYIHKI-FLFQWRMESA-N
XLogP2.69
TPSA91.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.69
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'}

Analyze 2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline with MolForge

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

Launch Full Analysis

Related Compounds

(3R)-1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 144694583
1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
CID 130372431
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
2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
CID 123628878
1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-ol
CID 123896610
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
4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 123143355
5-fluoro-2-[6-(4-fluoro-4-methanimidoylpiperidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123862470
(3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 144694465

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline?
The IUPAC name of 2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline (CID 123529164) is 2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline.
What is the SMILES notation for 2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline?
The canonical SMILES for 2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline is [H]/N=C(\c1cc(N2CCN(C3CC3)CC2)ncn1)c1cc(OC(C)C)c(F)cc1N.
What is the InChIKey of 2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline?
The InChIKey is ICYJSFRYUYIHKI-FLFQWRMESA-N. The full InChI is InChI=1S/C21H27FN6O/c1-13(2)29-19-9-15(17(23)10-16(19)22)21(24)18-11-20(26-12-25-18)28-7-5-27(6-8-28)14-3-4-14/h9-14,24H,3-8,23H2,1-2H3/b24-21-.
What are the key properties of 2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline?
2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline has a molecular weight of 398.49 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline is sourced from PubChem (CID 123529164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).