1-[7-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one

C30H29N9O — CID 169133396

About 1-[7-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one

1-[7-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one (PubChem CID 169133396) has the molecular formula C30H29N9O and a molecular weight of 531.62 g/mol. Its IUPAC name is 1-[7-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one
• PubChem CID: 169133396
• Molecular Formula: C30H29N9O
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.25
• IUPAC Name: 1-[7-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ccc3ncnc(Nc4ccc(Cc5ccn6ncnc6c5)c(C)c4)c3n2)CC12CC2
• InChI: InChI=1S/C30H29N9O/c1-3-27(40)38-13-12-37(17-30(38)9-10-30)25-7-6-24-28(36-25)29(33-18-31-24)35-23-5-4-22(20(2)14-23)15-21-8-11-39-26(16-21)32-19-34-39/h3-8,11,14,16,18-19H,1,9-10,12-13,15,17H2,2H3,(H,31,33,35)
• InChIKey: RQONRBCATHOMGA-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 104.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
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-[7-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one (CID 169133396) is 1-[7-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ccc3ncnc(Nc4ccc(Cc5ccn6ncnc6c5)c(C)c4)c3n2)CC12CC2.

What is the InChIKey of 1-[7-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one?

The InChIKey is RQONRBCATHOMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O/c1-3-27(40)38-13-12-37(17-30(38)9-10-30)25-7-6-24-28(36-25)29(33-18-31-24)35-23-5-4-22(20(2)14-23)15-21-8-11-39-26(16-21)32-19-34-39/h3-8,11,14,16,18-19H,1,9-10,12-13,15,17H2,2H3,(H,31,33,35).

What are the key properties of 1-[7-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one?

1-[7-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one has a molecular weight of 531.62 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one is sourced from PubChem (CID 169133396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).