(E)-1-[(3S)-3-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]but-2-en-1-one

C26H33N7O2S — CID 56942596

IUPAC(E)-1-[(3S)-3-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CC[C@H](Nc2cc(CN3C[C@@H](C)O[C@@H](C)C3)cc(Nc3nc4cccnc4s3)n2)C1
InChIInChI=1S/C26H33N7O2S/c1-4-6-24(34)33-10-8-20(16-33)28-22-11-19(15-32-13-17(2)35-18(3)14-32)12-23(30-22)31-26-29-21-7-5-9-27-25(21)36-26/h4-7,9,11-12,17-18,20H,8,10,13-16H2,1-3H3,(H2,28,29,30,31)/b6-4+/t17-,18+,20-/m0/s1
InChIKeyJYWRGJBVHXCABZ-RKMFKKCNSA-N
MW507.66 g/mol
LogP4.03
Rot. Bonds7

About (E)-1-[(3S)-3-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]but-2-en-1-one

(E)-1-[(3S)-3-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 56942596) has the molecular formula C26H33N7O2S and a molecular weight of 507.66 g/mol. Its IUPAC name is (E)-1-[(3S)-3-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-3-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]but-2-en-1-one
PubChem CID56942596
Molecular FormulaC26H33N7O2S
Molecular Weight507.66 g/mol
Exact Mass507.24
IUPAC Name(E)-1-[(3S)-3-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CC[C@H](Nc2cc(CN3C[C@@H](C)O[C@@H](C)C3)cc(Nc3nc4cccnc4s3)n2)C1
InChIInChI=1S/C26H33N7O2S/c1-4-6-24(34)33-10-8-20(16-33)28-22-11-19(15-32-13-17(2)35-18(3)14-32)12-23(30-22)31-26-29-21-7-5-9-27-25(21)36-26/h4-7,9,11-12,17-18,20H,8,10,13-16H2,1-3H3,(H2,28,29,30,31)/b6-4+/t17-,18+,20-/m0/s1
InChIKeyJYWRGJBVHXCABZ-RKMFKKCNSA-N
XLogP4.03
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(3S)-3-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-3-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-3-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]but-2-en-1-one (CID 56942596) is (E)-1-[(3S)-3-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-3-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-3-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CC[C@H](Nc2cc(CN3C[C@@H](C)O[C@@H](C)C3)cc(Nc3nc4cccnc4s3)n2)C1.
What is the InChIKey of (E)-1-[(3S)-3-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is JYWRGJBVHXCABZ-RKMFKKCNSA-N. The full InChI is InChI=1S/C26H33N7O2S/c1-4-6-24(34)33-10-8-20(16-33)28-22-11-19(15-32-13-17(2)35-18(3)14-32)12-23(30-22)31-26-29-21-7-5-9-27-25(21)36-26/h4-7,9,11-12,17-18,20H,8,10,13-16H2,1-3H3,(H2,28,29,30,31)/b6-4+/t17-,18+,20-/m0/s1.
What are the key properties of (E)-1-[(3S)-3-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]but-2-en-1-one?
(E)-1-[(3S)-3-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 507.66 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-3-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 56942596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).