1-[4-[[4-(methoxymethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one

C20H23N7O2S — CID 56942746

About 1-[4-[[4-(methoxymethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[4-(methoxymethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 56942746) has the molecular formula C20H23N7O2S and a molecular weight of 425.52 g/mol. Its IUPAC name is 1-[4-[[4-(methoxymethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-(methoxymethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 56942746
• Molecular Formula: C20H23N7O2S
• Molecular Weight: 425.52 g/mol
• Exact Mass: 425.16
• IUPAC Name: 1-[4-[[4-(methoxymethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Nc2nc(COC)cc(Nc3nc4cccnc4s3)n2)CC1
• InChI: InChI=1S/C20H23N7O2S/c1-3-17(28)27-9-6-13(7-10-27)22-19-23-14(12-29-2)11-16(25-19)26-20-24-15-5-4-8-21-18(15)30-20/h3-5,8,11,13H,1,6-7,9-10,12H2,2H3,(H2,22,23,24,25,26)
• InChIKey: NELMQWXJSDOGEZ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 105.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.52
LogP ≤ 5	2.96
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-(methoxymethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[4-(methoxymethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 56942746) is 1-[4-[[4-(methoxymethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[[4-(methoxymethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2nc(COC)cc(Nc3nc4cccnc4s3)n2)CC1.

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

The InChIKey is NELMQWXJSDOGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2S/c1-3-17(28)27-9-6-13(7-10-27)22-19-23-14(12-29-2)11-16(25-19)26-20-24-15-5-4-8-21-18(15)30-20/h3-5,8,11,13H,1,6-7,9-10,12H2,2H3,(H2,22,23,24,25,26).

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

1-[4-[[4-(methoxymethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 425.52 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-(methoxymethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 56942746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).