8-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidine-7-carbonitrile

C29H23N9O2 — CID 166028985

About 8-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidine-7-carbonitrile

8-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 166028985) has the molecular formula C29H23N9O2 and a molecular weight of 529.56 g/mol. Its IUPAC name is 8-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 8-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 166028985
• Molecular Formula: C29H23N9O2
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.20
• IUPAC Name: 8-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidine-7-carbonitrile
• SMILES: C=CC(=O)N1CC=C(c2ncc3ncc(C#N)c(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3n2)CC1
• InChI: InChI=1S/C29H23N9O2/c1-3-26(39)37-9-6-19(7-10-37)29-32-16-23-28(36-29)27(20(14-30)15-31-23)35-21-4-5-24(18(2)12-21)40-22-8-11-38-25(13-22)33-17-34-38/h3-6,8,11-13,15-17H,1,7,9-10H2,2H3,(H,31,35)
• InChIKey: CZMDYYATTHMFJH-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 134.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
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 8-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 8-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidine-7-carbonitrile (CID 166028985) is 8-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 8-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 8-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidine-7-carbonitrile is C=CC(=O)N1CC=C(c2ncc3ncc(C#N)c(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3n2)CC1.

What is the InChIKey of 8-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is CZMDYYATTHMFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N9O2/c1-3-26(39)37-9-6-19(7-10-37)29-32-16-23-28(36-29)27(20(14-30)15-31-23)35-21-4-5-24(18(2)12-21)40-22-8-11-38-25(13-22)33-17-34-38/h3-6,8,11-13,15-17H,1,7,9-10H2,2H3,(H,31,35).

What are the key properties of 8-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidine-7-carbonitrile?

8-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 529.56 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 166028985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).