4-N-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C21H22F3N7O3 — CID 117076466

IUPAC4-N-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESNc1nccc(Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N7O.C2HF3O2/c20-19-22-8-6-17(25-19)24-15-5-7-21-18(13-15)23-14-1-3-16(4-2-14)26-9-11-27-12-10-26;3-2(4,5)1(6)7/h1-8,13H,9-12H2,(H4,20,21,22,23,24,25);(H,6,7)
InChIKeyCJEVFPSQOXSMNG-UHFFFAOYSA-N
MW477.45 g/mol
LogP3.41
Rot. Bonds5

About 4-N-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

4-N-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 117076466) has the molecular formula C21H22F3N7O3 and a molecular weight of 477.45 g/mol. Its IUPAC name is 4-N-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-N-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID117076466
Molecular FormulaC21H22F3N7O3
Molecular Weight477.45 g/mol
Exact Mass477.17
IUPAC Name4-N-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESNc1nccc(Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N7O.C2HF3O2/c20-19-22-8-6-17(25-19)24-15-5-7-21-18(13-15)23-14-1-3-16(4-2-14)26-9-11-27-12-10-26;3-2(4,5)1(6)7/h1-8,13H,9-12H2,(H4,20,21,22,23,24,25);(H,6,7)
InChIKeyCJEVFPSQOXSMNG-UHFFFAOYSA-N
XLogP3.41
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-N-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 117076466) is 4-N-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-N-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-N-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is Nc1nccc(Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is CJEVFPSQOXSMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O.C2HF3O2/c20-19-22-8-6-17(25-19)24-15-5-7-21-18(13-15)23-14-1-3-16(4-2-14)26-9-11-27-12-10-26;3-2(4,5)1(6)7/h1-8,13H,9-12H2,(H4,20,21,22,23,24,25);(H,6,7).
What are the key properties of 4-N-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
4-N-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 477.45 g/mol, XLogP of 3.41, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).