[4-[[5-amino-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]-(methylamino)amino]-2-hydroxycyclopentyl]methyl sulfamate

C21H31N7O5S — CID 155399209

About [4-[[5-amino-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]-(methylamino)amino]-2-hydroxycyclopentyl]methyl sulfamate

[4-[[5-amino-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]-(methylamino)amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 155399209) has the molecular formula C21H31N7O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is [4-[[5-amino-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]-(methylamino)amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [4-[[5-amino-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]-(methylamino)amino]-2-hydroxycyclopentyl]methyl sulfamate
• PubChem CID: 155399209
• Molecular Formula: C21H31N7O5S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.21
• IUPAC Name: [4-[[5-amino-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]-(methylamino)amino]-2-hydroxycyclopentyl]methyl sulfamate
• SMILES: CNN(c1ncnc(N[C@@H]2c3ccccc3C[C@@H]2OC)c1N)C1CC(O)C(COS(N)(=O)=O)C1
• InChI: InChI=1S/C21H31N7O5S/c1-24-28(14-7-13(16(29)9-14)10-33-34(23,30)31)21-18(22)20(25-11-26-21)27-19-15-6-4-3-5-12(15)8-17(19)32-2/h3-6,11,13-14,16-17,19,24,29H,7-10,22H2,1-2H3,(H2,23,30,31)(H,25,26,27)/t13?,14?,16?,17-,19+/m0/s1
• InChIKey: UMVABNIRORSFSK-WCJLNPKSSA-N
• XLogP: 0.08
• TPSA: 177.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-amino-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]-(methylamino)amino]-2-hydroxycyclopentyl]methyl sulfamate?

The IUPAC name of [4-[[5-amino-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]-(methylamino)amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 155399209) is [4-[[5-amino-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]-(methylamino)amino]-2-hydroxycyclopentyl]methyl sulfamate.

What is the SMILES notation for [4-[[5-amino-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]-(methylamino)amino]-2-hydroxycyclopentyl]methyl sulfamate?

The canonical SMILES for [4-[[5-amino-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]-(methylamino)amino]-2-hydroxycyclopentyl]methyl sulfamate is CNN(c1ncnc(N[C@@H]2c3ccccc3C[C@@H]2OC)c1N)C1CC(O)C(COS(N)(=O)=O)C1.

What is the InChIKey of [4-[[5-amino-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]-(methylamino)amino]-2-hydroxycyclopentyl]methyl sulfamate?

The InChIKey is UMVABNIRORSFSK-WCJLNPKSSA-N. The full InChI is InChI=1S/C21H31N7O5S/c1-24-28(14-7-13(16(29)9-14)10-33-34(23,30)31)21-18(22)20(25-11-26-21)27-19-15-6-4-3-5-12(15)8-17(19)32-2/h3-6,11,13-14,16-17,19,24,29H,7-10,22H2,1-2H3,(H2,23,30,31)(H,25,26,27)/t13?,14?,16?,17-,19+/m0/s1.

What are the key properties of [4-[[5-amino-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]-(methylamino)amino]-2-hydroxycyclopentyl]methyl sulfamate?

[4-[[5-amino-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]-(methylamino)amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 493.59 g/mol, XLogP of 0.08, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-amino-6-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]-(methylamino)amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 155399209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).