1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone

C22H28N10O2 — CID 58976788

IUPAC1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)CC1
InChIInChI=1S/C22H28N10O2/c1-16(33)29-6-8-31(9-7-29)19-14-20(25-15-24-19)32-21(23)27-22(28-32)26-17-2-4-18(5-3-17)30-10-12-34-13-11-30/h2-5,14-15H,6-13H2,1H3,(H3,23,26,27,28)
InChIKeyRRQZLDPFEJLZKN-UHFFFAOYSA-N
MW464.53 g/mol
LogP0.89
Rot. Bonds5

About 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 58976788) has the molecular formula C22H28N10O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID58976788
Molecular FormulaC22H28N10O2
Molecular Weight464.53 g/mol
Exact Mass464.24
IUPAC Name1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)CC1
InChIInChI=1S/C22H28N10O2/c1-16(33)29-6-8-31(9-7-29)19-14-20(25-15-24-19)32-21(23)27-22(28-32)26-17-2-4-18(5-3-17)30-10-12-34-13-11-30/h2-5,14-15H,6-13H2,1H3,(H3,23,26,27,28)
InChIKeyRRQZLDPFEJLZKN-UHFFFAOYSA-N
XLogP0.89
TPSA130.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 58976788) is 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)CC1.
What is the InChIKey of 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is RRQZLDPFEJLZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N10O2/c1-16(33)29-6-8-31(9-7-29)19-14-20(25-15-24-19)32-21(23)27-22(28-32)26-17-2-4-18(5-3-17)30-10-12-34-13-11-30/h2-5,14-15H,6-13H2,1H3,(H3,23,26,27,28).
What are the key properties of 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 464.53 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58976788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).