1-[(3S)-3-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]but-2-yn-1-one

C30H29N9O — CID 177130053

About 1-[(3S)-3-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]but-2-yn-1-one

1-[(3S)-3-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]but-2-yn-1-one (PubChem CID 177130053) has the molecular formula C30H29N9O and a molecular weight of 531.62 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]but-2-yn-1-one
• PubChem CID: 177130053
• Molecular Formula: C30H29N9O
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.25
• IUPAC Name: 1-[(3S)-3-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCN(c2ccc3ncnc(Nc4ccc(Cc5ccn6ncnc6c5)c(C)c4)c3n2)[C@@H](C)C1
• InChI: InChI=1S/C30H29N9O/c1-4-5-28(40)37-12-13-38(21(3)17-37)26-9-8-25-29(36-26)30(33-18-31-25)35-24-7-6-23(20(2)14-24)15-22-10-11-39-27(16-22)32-19-34-39/h6-11,14,16,18-19,21H,12-13,15,17H2,1-3H3,(H,31,33,35)/t21-/m0/s1
• InChIKey: GCKSCUMNFFSIKK-NRFANRHFSA-N
• XLogP: 3.77
• TPSA: 104.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[(3S)-3-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]but-2-yn-1-one (CID 177130053) is 1-[(3S)-3-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[(3S)-3-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]but-2-yn-1-one?

The canonical SMILES for 1-[(3S)-3-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCN(c2ccc3ncnc(Nc4ccc(Cc5ccn6ncnc6c5)c(C)c4)c3n2)[C@@H](C)C1.

What is the InChIKey of 1-[(3S)-3-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]but-2-yn-1-one?

The InChIKey is GCKSCUMNFFSIKK-NRFANRHFSA-N. The full InChI is InChI=1S/C30H29N9O/c1-4-5-28(40)37-12-13-38(21(3)17-37)26-9-8-25-29(36-26)30(33-18-31-25)35-24-7-6-23(20(2)14-24)15-22-10-11-39-27(16-22)32-19-34-39/h6-11,14,16,18-19,21H,12-13,15,17H2,1-3H3,(H,31,33,35)/t21-/m0/s1.

What are the key properties of 1-[(3S)-3-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]but-2-yn-1-one?

1-[(3S)-3-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]but-2-yn-1-one has a molecular weight of 531.62 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 177130053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).