[(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate;hydrochloride

C21H24ClN5O4S — CID 73051710

IUPAC[(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate;hydrochloride
SMILESCc1nc(-c2cc3ccccc3[nH]2)c2ccn([C@@H]3C[C@@H](COS(N)(=O)=O)[C@@H](O)C3)c2n1.Cl
InChIInChI=1S/C21H23N5O4S.ClH/c1-12-23-20(18-9-13-4-2-3-5-17(13)25-18)16-6-7-26(21(16)24-12)15-8-14(19(27)10-15)11-30-31(22,28)29;/h2-7,9,14-15,19,25,27H,8,10-11H2,1H3,(H2,22,28,29);1H/t14-,15+,19-;/m0./s1
InChIKeyTUWQTNKICDKXBG-JYRFYKTESA-N
MW477.97 g/mol
LogP2.84
Rot. Bonds5

About [(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate;hydrochloride

[(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate;hydrochloride (PubChem CID 73051710) has the molecular formula C21H24ClN5O4S and a molecular weight of 477.97 g/mol. Its IUPAC name is [(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate;hydrochloride.

Molecular Properties

Compound Name[(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate;hydrochloride
PubChem CID73051710
Molecular FormulaC21H24ClN5O4S
Molecular Weight477.97 g/mol
Exact Mass477.12
IUPAC Name[(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate;hydrochloride
SMILESCc1nc(-c2cc3ccccc3[nH]2)c2ccn([C@@H]3C[C@@H](COS(N)(=O)=O)[C@@H](O)C3)c2n1.Cl
InChIInChI=1S/C21H23N5O4S.ClH/c1-12-23-20(18-9-13-4-2-3-5-17(13)25-18)16-6-7-26(21(16)24-12)15-8-14(19(27)10-15)11-30-31(22,28)29;/h2-7,9,14-15,19,25,27H,8,10-11H2,1H3,(H2,22,28,29);1H/t14-,15+,19-;/m0./s1
InChIKeyTUWQTNKICDKXBG-JYRFYKTESA-N
XLogP2.84
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 52.84
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-[4-(1H-indol-2-yl)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate;hydrochloride?
The IUPAC name of [(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate;hydrochloride (CID 73051710) is [(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate;hydrochloride.
What is the SMILES notation for [(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate;hydrochloride?
The canonical SMILES for [(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate;hydrochloride is Cc1nc(-c2cc3ccccc3[nH]2)c2ccn([C@@H]3C[C@@H](COS(N)(=O)=O)[C@@H](O)C3)c2n1.Cl.
What is the InChIKey of [(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate;hydrochloride?
The InChIKey is TUWQTNKICDKXBG-JYRFYKTESA-N. The full InChI is InChI=1S/C21H23N5O4S.ClH/c1-12-23-20(18-9-13-4-2-3-5-17(13)25-18)16-6-7-26(21(16)24-12)15-8-14(19(27)10-15)11-30-31(22,28)29;/h2-7,9,14-15,19,25,27H,8,10-11H2,1H3,(H2,22,28,29);1H/t14-,15+,19-;/m0./s1.
What are the key properties of [(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate;hydrochloride?
[(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate;hydrochloride has a molecular weight of 477.97 g/mol, XLogP of 2.84, 5 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-[4-(1H-indol-2-yl)-2-methylpyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate;hydrochloride is sourced from PubChem (CID 73051710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).