3-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]propanamide;2,2,2-trifluoroacetic acid

C23H23F4N5O3 — CID 44527736

IUPAC3-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NCCC(=O)NCc2cccc(F)c2)nc(Nc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22FN5O.C2HF3O2/c1-15-12-19(27-21(25-15)26-18-8-3-2-4-9-18)23-11-10-20(28)24-14-16-6-5-7-17(22)13-16;3-2(4,5)1(6)7/h2-9,12-13H,10-11,14H2,1H3,(H,24,28)(H2,23,25,26,27);(H,6,7)
InChIKeyODNNIVPFSLFPCL-UHFFFAOYSA-N
MW493.46 g/mol
LogP4.42
Rot. Bonds8

About 3-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]propanamide;2,2,2-trifluoroacetic acid

3-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527736) has the molecular formula C23H23F4N5O3 and a molecular weight of 493.46 g/mol. Its IUPAC name is 3-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID44527736
Molecular FormulaC23H23F4N5O3
Molecular Weight493.46 g/mol
Exact Mass493.17
IUPAC Name3-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NCCC(=O)NCc2cccc(F)c2)nc(Nc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22FN5O.C2HF3O2/c1-15-12-19(27-21(25-15)26-18-8-3-2-4-9-18)23-11-10-20(28)24-14-16-6-5-7-17(22)13-16;3-2(4,5)1(6)7/h2-9,12-13H,10-11,14H2,1H3,(H,24,28)(H2,23,25,26,27);(H,6,7)
InChIKeyODNNIVPFSLFPCL-UHFFFAOYSA-N
XLogP4.42
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]propanamide
CID 44527838
3-(3-fluoroanilino)-N-[(3-methylphenyl)methyl]propanamide
CID 109019541
3-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)propanamide
CID 44527739
4-N-benzyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 5276763
2-N-(3-fluorophenyl)-6-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112926861
(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-4-methylpentanamide;2,2,2-trifluoroacetic acid
CID 44527859
1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)urea
CID 56923369
N-[4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112915576
N-benzyl-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]propanamide
CID 133279464
2-anilino-N-[(3-fluorophenyl)methyl]acetamide
CID 54927417
2-N-(4-tert-butylphenyl)-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929285
2-(3-fluoroanilino)-6-methyl-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327761

Frequently Asked Questions

What is the IUPAC name of 3-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]propanamide;2,2,2-trifluoroacetic acid (CID 44527736) is 3-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]propanamide;2,2,2-trifluoroacetic acid is Cc1cc(NCCC(=O)NCc2cccc(F)c2)nc(Nc2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is ODNNIVPFSLFPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O.C2HF3O2/c1-15-12-19(27-21(25-15)26-18-8-3-2-4-9-18)23-11-10-20(28)24-14-16-6-5-7-17(22)13-16;3-2(4,5)1(6)7/h2-9,12-13H,10-11,14H2,1H3,(H,24,28)(H2,23,25,26,27);(H,6,7).
What are the key properties of 3-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]propanamide;2,2,2-trifluoroacetic acid?
3-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 493.46 g/mol, XLogP of 4.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).