1-[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one

C28H25N9O2 — CID 169133312

About 1-[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one

1-[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one (PubChem CID 169133312) has the molecular formula C28H25N9O2 and a molecular weight of 519.57 g/mol. Its IUPAC name is 1-[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
• PubChem CID: 169133312
• Molecular Formula: C28H25N9O2
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.21
• IUPAC Name: 1-[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC=C(Nc2ccc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3n2)C1
• InChI: InChI=1S/C28H25N9O2/c1-3-26(38)36-11-4-5-20(15-36)33-24-9-7-22-27(35-24)28(31-16-29-22)34-19-6-8-23(18(2)13-19)39-21-10-12-37-25(14-21)30-17-32-37/h3,5-10,12-14,16-17H,1,4,11,15H2,2H3,(H,33,35)(H,29,31,34)
• InChIKey: KUQBJJKZFJDJGC-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 122.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one (CID 169133312) is 1-[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC=C(Nc2ccc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3n2)C1.

What is the InChIKey of 1-[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?

The InChIKey is KUQBJJKZFJDJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N9O2/c1-3-26(38)36-11-4-5-20(15-36)33-24-9-7-22-27(35-24)28(31-16-29-22)34-19-6-8-23(18(2)13-19)39-21-10-12-37-25(14-21)30-17-32-37/h3,5-10,12-14,16-17H,1,4,11,15H2,2H3,(H,33,35)(H,29,31,34).

What are the key properties of 1-[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?

1-[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one has a molecular weight of 519.57 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169133312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).