[(3S)-3-[[6-(5-isocyano-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone

C22H21N7O3S — CID 84972979

About [(3S)-3-[[6-(5-isocyano-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone

[(3S)-3-[[6-(5-isocyano-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 84972979) has the molecular formula C22H21N7O3S and a molecular weight of 463.52 g/mol. Its IUPAC name is [(3S)-3-[[6-(5-isocyano-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-[[6-(5-isocyano-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
• PubChem CID: 84972979
• Molecular Formula: C22H21N7O3S
• Molecular Weight: 463.52 g/mol
• Exact Mass: 463.14
• IUPAC Name: [(3S)-3-[[6-(5-isocyano-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
• SMILES: [C-]#[N+]c1cc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cscn5)C4)c3C2)cnc1OC
• InChI: InChI=1S/C22H21N7O3S/c1-23-18-7-14(8-24-21(18)31-2)28-6-4-17-16(10-28)20(26-12-25-17)32-15-3-5-29(9-15)22(30)19-11-33-13-27-19/h7-8,11-13,15H,3-6,9-10H2,2H3/t15-/m0/s1
• InChIKey: BHMRGXYZQAVGOI-HNNXBMFYSA-N
• XLogP: 2.74
• TPSA: 97.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.52
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[6-(5-isocyano-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?

The IUPAC name of [(3S)-3-[[6-(5-isocyano-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 84972979) is [(3S)-3-[[6-(5-isocyano-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.

What is the SMILES notation for [(3S)-3-[[6-(5-isocyano-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?

The canonical SMILES for [(3S)-3-[[6-(5-isocyano-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is [C-]#[N+]c1cc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cscn5)C4)c3C2)cnc1OC.

What is the InChIKey of [(3S)-3-[[6-(5-isocyano-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?

The InChIKey is BHMRGXYZQAVGOI-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21N7O3S/c1-23-18-7-14(8-24-21(18)31-2)28-6-4-17-16(10-28)20(26-12-25-17)32-15-3-5-29(9-15)22(30)19-11-33-13-27-19/h7-8,11-13,15H,3-6,9-10H2,2H3/t15-/m0/s1.

What are the key properties of [(3S)-3-[[6-(5-isocyano-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?

[(3S)-3-[[6-(5-isocyano-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 463.52 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[6-(5-isocyano-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 84972979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).