[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[2-(2-propoxyethoxy)ethoxy]cyclopentyl]methyl sulfamate;methane

C29H43N5O6S — CID 158908853

About [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[2-(2-propoxyethoxy)ethoxy]cyclopentyl]methyl sulfamate;methane

[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[2-(2-propoxyethoxy)ethoxy]cyclopentyl]methyl sulfamate;methane (PubChem CID 158908853) has the molecular formula C29H43N5O6S and a molecular weight of 589.76 g/mol. Its IUPAC name is [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[2-(2-propoxyethoxy)ethoxy]cyclopentyl]methyl sulfamate;methane.

Molecular Properties

• Compound Name: [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[2-(2-propoxyethoxy)ethoxy]cyclopentyl]methyl sulfamate;methane
• PubChem CID: 158908853
• Molecular Formula: C29H43N5O6S
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.29
• IUPAC Name: [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[2-(2-propoxyethoxy)ethoxy]cyclopentyl]methyl sulfamate;methane
• SMILES: C.CCCOCCOCCO[C@H]1C[C@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@H]1COS(N)(=O)=O
• InChI: InChI=1S/C28H39N5O6S.CH4/c1-2-11-36-12-13-37-14-15-38-26-17-22(16-21(26)18-39-40(29,34)35)33-10-9-24-27(30-19-31-28(24)33)32-25-8-7-20-5-3-4-6-23(20)25;/h3-6,9-10,19,21-22,25-26H,2,7-8,11-18H2,1H3,(H2,29,34,35)(H,30,31,32);1H4/t21-,22+,25-,26-;/m0./s1
• InChIKey: JGJRYOMCJSRMOP-RYNSBEJASA-N
• XLogP: 4.17
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[2-(2-propoxyethoxy)ethoxy]cyclopentyl]methyl sulfamate;methane?

The IUPAC name of [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[2-(2-propoxyethoxy)ethoxy]cyclopentyl]methyl sulfamate;methane (CID 158908853) is [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[2-(2-propoxyethoxy)ethoxy]cyclopentyl]methyl sulfamate;methane.

What is the SMILES notation for [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[2-(2-propoxyethoxy)ethoxy]cyclopentyl]methyl sulfamate;methane?

The canonical SMILES for [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[2-(2-propoxyethoxy)ethoxy]cyclopentyl]methyl sulfamate;methane is C.CCCOCCOCCO[C@H]1C[C@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@H]1COS(N)(=O)=O.

What is the InChIKey of [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[2-(2-propoxyethoxy)ethoxy]cyclopentyl]methyl sulfamate;methane?

The InChIKey is JGJRYOMCJSRMOP-RYNSBEJASA-N. The full InChI is InChI=1S/C28H39N5O6S.CH4/c1-2-11-36-12-13-37-14-15-38-26-17-22(16-21(26)18-39-40(29,34)35)33-10-9-24-27(30-19-31-28(24)33)32-25-8-7-20-5-3-4-6-23(20)25;/h3-6,9-10,19,21-22,25-26H,2,7-8,11-18H2,1H3,(H2,29,34,35)(H,30,31,32);1H4/t21-,22+,25-,26-;/m0./s1.

What are the key properties of [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[2-(2-propoxyethoxy)ethoxy]cyclopentyl]methyl sulfamate;methane?

[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[2-(2-propoxyethoxy)ethoxy]cyclopentyl]methyl sulfamate;methane has a molecular weight of 589.76 g/mol, XLogP of 4.17, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[2-(2-propoxyethoxy)ethoxy]cyclopentyl]methyl sulfamate;methane is sourced from PubChem (CID 158908853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).