2-(4-cyclopropylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline

C21H27FN6O — CID 137376970

IUPAC2-(4-cyclopropylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline
SMILESNc1cc(-c2cnc(N3CCOCC3)nc2)c(F)cc1N1CCN(C2CC2)CC1
InChIInChI=1S/C21H27FN6O/c22-18-12-20(27-5-3-26(4-6-27)16-1-2-16)19(23)11-17(18)15-13-24-21(25-14-15)28-7-9-29-10-8-28/h11-14,16H,1-10,23H2
InChIKeySDPYXTZFACUOTJ-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.99
Rot. Bonds4

About 2-(4-cyclopropylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline

2-(4-cyclopropylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline (PubChem CID 137376970) has the molecular formula C21H27FN6O and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-(4-cyclopropylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline.

Molecular Properties

Compound Name2-(4-cyclopropylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline
PubChem CID137376970
Molecular FormulaC21H27FN6O
Molecular Weight398.49 g/mol
Exact Mass398.22
IUPAC Name2-(4-cyclopropylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline
SMILESNc1cc(-c2cnc(N3CCOCC3)nc2)c(F)cc1N1CCN(C2CC2)CC1
InChIInChI=1S/C21H27FN6O/c22-18-12-20(27-5-3-26(4-6-27)16-1-2-16)19(23)11-17(18)15-13-24-21(25-14-15)28-7-9-29-10-8-28/h11-14,16H,1-10,23H2
InChIKeySDPYXTZFACUOTJ-UHFFFAOYSA-N
XLogP1.99
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline
CID 137377451
[1-[2-amino-5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]pyrrolidin-3-yl]methyl carbamate
CID 138542455
4-chloro-2-(3,4-dimethylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline
CID 138542397
4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)aniline
CID 138541975
4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline
CID 138541974
5-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 137377077
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide
CID 138551314
3,5-dichloro-N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]benzamide
CID 138542054
5-(2-morpholin-4-ylpyrimidin-5-yl)pyridin-2-amine
CID 122622421
[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-fluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 59244613
4-bromo-2-(4-cyclopentylpiperazin-1-yl)-5-fluoroaniline
CID 116735846
5-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)pyridin-3-amine
CID 90211980

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline?
The IUPAC name of 2-(4-cyclopropylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline (CID 137376970) is 2-(4-cyclopropylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline.
What is the SMILES notation for 2-(4-cyclopropylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline?
The canonical SMILES for 2-(4-cyclopropylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline is Nc1cc(-c2cnc(N3CCOCC3)nc2)c(F)cc1N1CCN(C2CC2)CC1.
What is the InChIKey of 2-(4-cyclopropylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline?
The InChIKey is SDPYXTZFACUOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O/c22-18-12-20(27-5-3-26(4-6-27)16-1-2-16)19(23)11-17(18)15-13-24-21(25-14-15)28-7-9-29-10-8-28/h11-14,16H,1-10,23H2.
What are the key properties of 2-(4-cyclopropylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline?
2-(4-cyclopropylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline has a molecular weight of 398.49 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline is sourced from PubChem (CID 137376970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).