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

C22H27FN10O2 — CID 58976488

IUPAC1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(-n3nc(N)nc3Nc3ccc(N4CCOCC4)cc3F)ncn2)CC1
InChIInChI=1S/C22H27FN10O2/c1-15(34)30-4-6-32(7-5-30)19-13-20(26-14-25-19)33-22(28-21(24)29-33)27-18-3-2-16(12-17(18)23)31-8-10-35-11-9-31/h2-3,12-14H,4-11H2,1H3,(H3,24,27,28,29)
InChIKeyHWZZIJNUHKBSPO-UHFFFAOYSA-N
MW482.52 g/mol
LogP1.03
Rot. Bonds5

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

1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 58976488) has the molecular formula C22H27FN10O2 and a molecular weight of 482.52 g/mol. Its IUPAC name is 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID58976488
Molecular FormulaC22H27FN10O2
Molecular Weight482.52 g/mol
Exact Mass482.23
IUPAC Name1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(-n3nc(N)nc3Nc3ccc(N4CCOCC4)cc3F)ncn2)CC1
InChIInChI=1S/C22H27FN10O2/c1-15(34)30-4-6-32(7-5-30)19-13-20(26-14-25-19)33-22(28-21(24)29-33)27-18-3-2-16(12-17(18)23)31-8-10-35-11-9-31/h2-3,12-14H,4-11H2,1H3,(H3,24,27,28,29)
InChIKeyHWZZIJNUHKBSPO-UHFFFAOYSA-N
XLogP1.03
TPSA130.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 58976488) is 1-[4-[6-[3-amino-5-(2-fluoro-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-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(-n3nc(N)nc3Nc3ccc(N4CCOCC4)cc3F)ncn2)CC1.
What is the InChIKey of 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is HWZZIJNUHKBSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN10O2/c1-15(34)30-4-6-32(7-5-30)19-13-20(26-14-25-19)33-22(28-21(24)29-33)27-18-3-2-16(12-17(18)23)31-8-10-35-11-9-31/h2-3,12-14H,4-11H2,1H3,(H3,24,27,28,29).
What are the key properties of 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 482.52 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58976488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).