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

C22H28FN9O2 — CID 10479797

IUPAC[1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol
SMILESNc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(N2CCC(CO)CC2)ncn1
InChIInChI=1S/C22H28FN9O2/c23-17-11-16(30-7-9-34-10-8-30)1-2-18(17)27-22-28-21(24)32(29-22)20-12-19(25-14-26-20)31-5-3-15(13-33)4-6-31/h1-2,11-12,14-15,33H,3-10,13H2,(H3,24,27,28,29)
InChIKeyCDBDGEULWUVTIL-UHFFFAOYSA-N
MW469.53 g/mol
LogP1.57
Rot. Bonds6

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

[1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol (PubChem CID 10479797) has the molecular formula C22H28FN9O2 and a molecular weight of 469.53 g/mol. Its IUPAC name is [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol
PubChem CID10479797
Molecular FormulaC22H28FN9O2
Molecular Weight469.53 g/mol
Exact Mass469.23
IUPAC Name[1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol
SMILESNc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(N2CCC(CO)CC2)ncn1
InChIInChI=1S/C22H28FN9O2/c23-17-11-16(30-7-9-34-10-8-30)1-2-18(17)27-22-28-21(24)32(29-22)20-12-19(25-14-26-20)31-5-3-15(13-33)4-6-31/h1-2,11-12,14-15,33H,3-10,13H2,(H3,24,27,28,29)
InChIKeyCDBDGEULWUVTIL-UHFFFAOYSA-N
XLogP1.57
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol?
The IUPAC name of [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol (CID 10479797) is [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol is Nc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(N2CCC(CO)CC2)ncn1.
What is the InChIKey of [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol?
The InChIKey is CDBDGEULWUVTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN9O2/c23-17-11-16(30-7-9-34-10-8-30)1-2-18(17)27-22-28-21(24)32(29-22)20-12-19(25-14-26-20)31-5-3-15(13-33)4-6-31/h1-2,11-12,14-15,33H,3-10,13H2,(H3,24,27,28,29).
What are the key properties of [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol?
[1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol has a molecular weight of 469.53 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 10479797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).