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

C26H33N7O2S — CID 56941863

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

1-[4-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 56941863) has the molecular formula C26H33N7O2S and a molecular weight of 507.66 g/mol. Its IUPAC name is 1-[4-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 56941863
• Molecular Formula: C26H33N7O2S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.24
• IUPAC Name: 1-[4-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Nc2cc(CN3C[C@@H](C)O[C@@H](C)C3)cc(Nc3nc4cccnc4s3)n2)CC1
• InChI: InChI=1S/C26H33N7O2S/c1-4-24(34)33-10-7-20(8-11-33)28-22-12-19(16-32-14-17(2)35-18(3)15-32)13-23(30-22)31-26-29-21-6-5-9-27-25(21)36-26/h4-6,9,12-13,17-18,20H,1,7-8,10-11,14-16H2,2-3H3,(H2,28,29,30,31)/t17-,18+
• InChIKey: UDWZHBWGWNSGDL-HDICACEKSA-N
• XLogP: 4.03
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one (CID 56941863) is 1-[4-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2cc(CN3C[C@@H](C)O[C@@H](C)C3)cc(Nc3nc4cccnc4s3)n2)CC1.

What is the InChIKey of 1-[4-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is UDWZHBWGWNSGDL-HDICACEKSA-N. The full InChI is InChI=1S/C26H33N7O2S/c1-4-24(34)33-10-7-20(8-11-33)28-22-12-19(16-32-14-17(2)35-18(3)15-32)13-23(30-22)31-26-29-21-6-5-9-27-25(21)36-26/h4-6,9,12-13,17-18,20H,1,7-8,10-11,14-16H2,2-3H3,(H2,28,29,30,31)/t17-,18+.

What are the key properties of 1-[4-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[4-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-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 1-[4-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 56941863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).