N-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid

C21H20ClF3N6O3 — CID 91800657

IUPACN-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19ClN6O.C2HF3O2/c1-13(27)21-9-10-23-18-11-14(5-7-22-18)17-6-8-24-19(26-17)25-16-4-2-3-15(20)12-16;3-2(4,5)1(6)7/h2-8,11-12H,9-10H2,1H3,(H,21,27)(H,22,23)(H,24,25,26);(H,6,7)
InChIKeyICPWYWXHGSJGOY-UHFFFAOYSA-N
MW496.88 g/mol
LogP4.12
Rot. Bonds7

About N-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid

N-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 91800657) has the molecular formula C21H20ClF3N6O3 and a molecular weight of 496.88 g/mol. Its IUPAC name is N-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID91800657
Molecular FormulaC21H20ClF3N6O3
Molecular Weight496.88 g/mol
Exact Mass496.12
IUPAC NameN-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19ClN6O.C2HF3O2/c1-13(27)21-9-10-23-18-11-14(5-7-22-18)17-6-8-24-19(26-17)25-16-4-2-3-15(20)12-16;3-2(4,5)1(6)7/h2-8,11-12H,9-10H2,1H3,(H,21,27)(H,22,23)(H,24,25,26);(H,6,7)
InChIKeyICPWYWXHGSJGOY-UHFFFAOYSA-N
XLogP4.12
TPSA129.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.88
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid (CID 91800657) is N-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)NCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is ICPWYWXHGSJGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O.C2HF3O2/c1-13(27)21-9-10-23-18-11-14(5-7-22-18)17-6-8-24-19(26-17)25-16-4-2-3-15(20)12-16;3-2(4,5)1(6)7/h2-8,11-12H,9-10H2,1H3,(H,21,27)(H,22,23)(H,24,25,26);(H,6,7).
What are the key properties of N-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid?
N-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 496.88 g/mol, XLogP of 4.12, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91800657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).