[(1S,2S,4R)-2-hydroxy-4-[(6-naphthalen-1-yl-7H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate

C23H24N4O4S — CID 146960342

IUPAC[(1S,2S,4R)-2-hydroxy-4-[(6-naphthalen-1-yl-7H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc3c2C=C(c2cccc4ccccc24)C3)C[C@@H]1O
InChIInChI=1S/C23H24N4O4S/c24-32(29,30)31-12-16-8-17(11-22(16)28)27-23-20-9-15(10-21(20)25-13-26-23)19-7-3-5-14-4-1-2-6-18(14)19/h1-7,9,13,16-17,22,28H,8,10-12H2,(H2,24,29,30)(H,25,26,27)/t16-,17+,22-/m0/s1
InChIKeyAKLNVMFBUDIYEG-JKSBSHDWSA-N
MW452.54 g/mol
LogP2.50
Rot. Bonds6

About [(1S,2S,4R)-2-hydroxy-4-[(6-naphthalen-1-yl-7H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate

[(1S,2S,4R)-2-hydroxy-4-[(6-naphthalen-1-yl-7H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate (PubChem CID 146960342) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is [(1S,2S,4R)-2-hydroxy-4-[(6-naphthalen-1-yl-7H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4R)-2-hydroxy-4-[(6-naphthalen-1-yl-7H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate
PubChem CID146960342
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name[(1S,2S,4R)-2-hydroxy-4-[(6-naphthalen-1-yl-7H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc3c2C=C(c2cccc4ccccc24)C3)C[C@@H]1O
InChIInChI=1S/C23H24N4O4S/c24-32(29,30)31-12-16-8-17(11-22(16)28)27-23-20-9-15(10-21(20)25-13-26-23)19-7-3-5-14-4-1-2-6-18(14)19/h1-7,9,13,16-17,22,28H,8,10-12H2,(H2,24,29,30)(H,25,26,27)/t16-,17+,22-/m0/s1
InChIKeyAKLNVMFBUDIYEG-JKSBSHDWSA-N
XLogP2.50
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-hydroxy-4-[(6-naphthalen-1-yl-7H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4R)-2-hydroxy-4-[(6-naphthalen-1-yl-7H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate (CID 146960342) is [(1S,2S,4R)-2-hydroxy-4-[(6-naphthalen-1-yl-7H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4R)-2-hydroxy-4-[(6-naphthalen-1-yl-7H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4R)-2-hydroxy-4-[(6-naphthalen-1-yl-7H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc3c2C=C(c2cccc4ccccc24)C3)C[C@@H]1O.
What is the InChIKey of [(1S,2S,4R)-2-hydroxy-4-[(6-naphthalen-1-yl-7H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate?
The InChIKey is AKLNVMFBUDIYEG-JKSBSHDWSA-N. The full InChI is InChI=1S/C23H24N4O4S/c24-32(29,30)31-12-16-8-17(11-22(16)28)27-23-20-9-15(10-21(20)25-13-26-23)19-7-3-5-14-4-1-2-6-18(14)19/h1-7,9,13,16-17,22,28H,8,10-12H2,(H2,24,29,30)(H,25,26,27)/t16-,17+,22-/m0/s1.
What are the key properties of [(1S,2S,4R)-2-hydroxy-4-[(6-naphthalen-1-yl-7H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate?
[(1S,2S,4R)-2-hydroxy-4-[(6-naphthalen-1-yl-7H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate has a molecular weight of 452.54 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-hydroxy-4-[(6-naphthalen-1-yl-7H-cyclopenta[d]pyrimidin-4-yl)amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 146960342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).