N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid

C20H23F4N5O3 — CID 68623449

IUPACN-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCCNc1nc(Nc2cccc(F)c2)ncc1C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22FN5O.C2HF3O2/c1-12(25)20-8-3-9-21-17-16(13-6-7-13)11-22-18(24-17)23-15-5-2-4-14(19)10-15;3-2(4,5)1(6)7/h2,4-5,10-11,13H,3,6-9H2,1H3,(H,20,25)(H2,21,22,23,24);(H,6,7)
InChIKeyYZLRWWIGNDYPBT-UHFFFAOYSA-N
MW457.43 g/mol
LogP3.81
Rot. Bonds8

About N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid

N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 68623449) has the molecular formula C20H23F4N5O3 and a molecular weight of 457.43 g/mol. Its IUPAC name is N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID68623449
Molecular FormulaC20H23F4N5O3
Molecular Weight457.43 g/mol
Exact Mass457.17
IUPAC NameN-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCCNc1nc(Nc2cccc(F)c2)ncc1C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22FN5O.C2HF3O2/c1-12(25)20-8-3-9-21-17-16(13-6-7-13)11-22-18(24-17)23-15-5-2-4-14(19)10-15;3-2(4,5)1(6)7/h2,4-5,10-11,13H,3,6-9H2,1H3,(H,20,25)(H2,21,22,23,24);(H,6,7)
InChIKeyYZLRWWIGNDYPBT-UHFFFAOYSA-N
XLogP3.81
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
CID 68622167
4-N-[3-[chloro(methyl)amino]propyl]-5-cyclopropyl-2-N-(3-fluorophenyl)pyrimidine-2,4-diamine
CID 89092411
N-[3-[[2-(3-aminoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 68622276
N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225307
3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]benzamide
CID 68623099
N-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225381
N-[3-[[2-(4-acetamidoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide
CID 59225254
N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxamide
CID 71450663
N-[3-[[2-[3-[(cyclopentylmethylamino)methyl]anilino]-5-cyclopropylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 91336501
N-[2-[[2-(3-acetamidoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081200
[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 68622905
3-[[5-cyclopropyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]propanamide
CID 68622908

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid (CID 68623449) is N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)NCCCNc1nc(Nc2cccc(F)c2)ncc1C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is YZLRWWIGNDYPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O.C2HF3O2/c1-12(25)20-8-3-9-21-17-16(13-6-7-13)11-22-18(24-17)23-15-5-2-4-14(19)10-15;3-2(4,5)1(6)7/h2,4-5,10-11,13H,3,6-9H2,1H3,(H,20,25)(H2,21,22,23,24);(H,6,7).
What are the key properties of N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid?
N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 457.43 g/mol, XLogP of 3.81, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68623449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).