2-[7-[(2S)-1-[[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-2,6-dioxopurin-1-yl]acetonitrile

C₂₄H₂₅N₉O₃S — CID 130467848

About 2-[7-[(2S)-1-[[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-2,6-dioxopurin-1-yl]acetonitrile

2-[7-[(2S)-1-[[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-2,6-dioxopurin-1-yl]acetonitrile (PubChem CID 130467848) has the molecular formula C₂₄H₂₅N₉O₃S and a molecular weight of 519.59 g/mol. Its IUPAC name is 2-[7-[(2S)-1-[[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-2,6-dioxopurin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[7-[(2S)-1-[[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-2,6-dioxopurin-1-yl]acetonitrile
• PubChem CID: 130467848
• Molecular Formula: C₂₄H₂₅N₉O₃S
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.18
• IUPAC Name: 2-[7-[(2S)-1-[[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-2,6-dioxopurin-1-yl]acetonitrile
• SMILES: C[C@@H](C(O)Nc1csc(-c2ccc(N3CC4CC4C3)nc2)n1)n1cnc2c1c(=O)n(CC#N)c(=O)n2C
• InChI: InChI=1S/C24H25N9O3S/c1-13(33-12-27-20-19(33)23(35)32(6-5-25)24(36)30(20)2)21(34)28-17-11-37-22(29-17)14-3-4-18(26-8-14)31-9-15-7-16(15)10-31/h3-4,8,11-13,15-16,21,28,34H,6-7,9-10H2,1-2H3/t13-,15?,16?,21?/m0/s1
• InChIKey: ZKVRMQFYAGSFAW-UWSVSNFPSA-N
• XLogP: 1.39
• TPSA: 146.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S)-1-[[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-2,6-dioxopurin-1-yl]acetonitrile?

The IUPAC name of 2-[7-[(2S)-1-[[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-2,6-dioxopurin-1-yl]acetonitrile (CID 130467848) is 2-[7-[(2S)-1-[[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-2,6-dioxopurin-1-yl]acetonitrile.

What is the SMILES notation for 2-[7-[(2S)-1-[[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-2,6-dioxopurin-1-yl]acetonitrile?

The canonical SMILES for 2-[7-[(2S)-1-[[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-2,6-dioxopurin-1-yl]acetonitrile is C[C@@H](C(O)Nc1csc(-c2ccc(N3CC4CC4C3)nc2)n1)n1cnc2c1c(=O)n(CC#N)c(=O)n2C.

What is the InChIKey of 2-[7-[(2S)-1-[[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-2,6-dioxopurin-1-yl]acetonitrile?

The InChIKey is ZKVRMQFYAGSFAW-UWSVSNFPSA-N. The full InChI is InChI=1S/C24H25N9O3S/c1-13(33-12-27-20-19(33)23(35)32(6-5-25)24(36)30(20)2)21(34)28-17-11-37-22(29-17)14-3-4-18(26-8-14)31-9-15-7-16(15)10-31/h3-4,8,11-13,15-16,21,28,34H,6-7,9-10H2,1-2H3/t13-,15?,16?,21?/m0/s1.

What are the key properties of 2-[7-[(2S)-1-[[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-2,6-dioxopurin-1-yl]acetonitrile?

2-[7-[(2S)-1-[[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-2,6-dioxopurin-1-yl]acetonitrile has a molecular weight of 519.59 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(2S)-1-[[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]amino]-1-hydroxypropan-2-yl]-3-methyl-2,6-dioxopurin-1-yl]acetonitrile is sourced from PubChem (CID 130467848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130467848 — identifiers, structure, computed properties (public domain)

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