tert-butyl N-[1-[[4-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-6-ethynyl-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;methane;molecular hydrogen

C26H37N5O4 — CID 144792728

About tert-butyl N-[1-[[4-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-6-ethynyl-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;methane;molecular hydrogen

tert-butyl N-[1-[[4-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-6-ethynyl-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;methane;molecular hydrogen (PubChem CID 144792728) has the molecular formula C26H37N5O4 and a molecular weight of 483.61 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-6-ethynyl-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;methane;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[4-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-6-ethynyl-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;methane;molecular hydrogen
• PubChem CID: 144792728
• Molecular Formula: C26H37N5O4
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.28
• IUPAC Name: tert-butyl N-[1-[[4-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-6-ethynyl-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;methane;molecular hydrogen
• SMILES: C.C.C#Cc1cc(-c2ncnc3oc(C)c(C)c23)cc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)n1.[H][H]
• InChI: InChI=1S/C24H27N5O4.2CH4.H2/c1-9-17-10-16(20-19-13(2)15(4)32-22(19)26-12-25-20)11-18(27-17)28-21(30)14(3)29(8)23(31)33-24(5,6)7;;;/h1,10-12,14H,2-8H3,(H,27,28,30);2*1H4;1H
• InChIKey: BWKJEHCLHGAWHD-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 110.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-6-ethynyl-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;methane;molecular hydrogen?

The IUPAC name of tert-butyl N-[1-[[4-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-6-ethynyl-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;methane;molecular hydrogen (CID 144792728) is tert-butyl N-[1-[[4-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-6-ethynyl-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;methane;molecular hydrogen.

What is the SMILES notation for tert-butyl N-[1-[[4-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-6-ethynyl-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;methane;molecular hydrogen?

The canonical SMILES for tert-butyl N-[1-[[4-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-6-ethynyl-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;methane;molecular hydrogen is C.C.C#Cc1cc(-c2ncnc3oc(C)c(C)c23)cc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)n1.[H][H].

What is the InChIKey of tert-butyl N-[1-[[4-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-6-ethynyl-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;methane;molecular hydrogen?

The InChIKey is BWKJEHCLHGAWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4.2CH4.H2/c1-9-17-10-16(20-19-13(2)15(4)32-22(19)26-12-25-20)11-18(27-17)28-21(30)14(3)29(8)23(31)33-24(5,6)7;;;/h1,10-12,14H,2-8H3,(H,27,28,30);2*1H4;1H.

What are the key properties of tert-butyl N-[1-[[4-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-6-ethynyl-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;methane;molecular hydrogen?

tert-butyl N-[1-[[4-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-6-ethynyl-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;methane;molecular hydrogen has a molecular weight of 483.61 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[4-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-6-ethynyl-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;methane;molecular hydrogen is sourced from PubChem (CID 144792728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).