[(1S,2S,4R)-2-hydroxy-4-[4-[methyl(1-phenylethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate

C21H27N5O4S — CID 24966641

IUPAC[(1S,2S,4R)-2-hydroxy-4-[4-[methyl(1-phenylethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
SMILESCC(c1ccccc1)N(C)c1ncnc2c1ccn2[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1
InChIInChI=1S/C21H27N5O4S/c1-14(15-6-4-3-5-7-15)25(2)20-18-8-9-26(21(18)24-13-23-20)17-10-16(19(27)11-17)12-30-31(22,28)29/h3-9,13-14,16-17,19,27H,10-12H2,1-2H3,(H2,22,28,29)/t14?,16-,17+,19-/m0/s1
InChIKeyUSOHVGIISINTJF-SOXMVSPVSA-N
MW445.55 g/mol
LogP2.16
Rot. Bonds7

About [(1S,2S,4R)-2-hydroxy-4-[4-[methyl(1-phenylethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate

[(1S,2S,4R)-2-hydroxy-4-[4-[methyl(1-phenylethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate (PubChem CID 24966641) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is [(1S,2S,4R)-2-hydroxy-4-[4-[methyl(1-phenylethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4R)-2-hydroxy-4-[4-[methyl(1-phenylethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
PubChem CID24966641
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name[(1S,2S,4R)-2-hydroxy-4-[4-[methyl(1-phenylethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
SMILESCC(c1ccccc1)N(C)c1ncnc2c1ccn2[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1
InChIInChI=1S/C21H27N5O4S/c1-14(15-6-4-3-5-7-15)25(2)20-18-8-9-26(21(18)24-13-23-20)17-10-16(19(27)11-17)12-30-31(22,28)29/h3-9,13-14,16-17,19,27H,10-12H2,1-2H3,(H2,22,28,29)/t14?,16-,17+,19-/m0/s1
InChIKeyUSOHVGIISINTJF-SOXMVSPVSA-N
XLogP2.16
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-hydroxy-4-[4-[methyl(1-phenylethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4R)-2-hydroxy-4-[4-[methyl(1-phenylethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate (CID 24966641) is [(1S,2S,4R)-2-hydroxy-4-[4-[methyl(1-phenylethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4R)-2-hydroxy-4-[4-[methyl(1-phenylethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4R)-2-hydroxy-4-[4-[methyl(1-phenylethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate is CC(c1ccccc1)N(C)c1ncnc2c1ccn2[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1.
What is the InChIKey of [(1S,2S,4R)-2-hydroxy-4-[4-[methyl(1-phenylethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate?
The InChIKey is USOHVGIISINTJF-SOXMVSPVSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-14(15-6-4-3-5-7-15)25(2)20-18-8-9-26(21(18)24-13-23-20)17-10-16(19(27)11-17)12-30-31(22,28)29/h3-9,13-14,16-17,19,27H,10-12H2,1-2H3,(H2,22,28,29)/t14?,16-,17+,19-/m0/s1.
What are the key properties of [(1S,2S,4R)-2-hydroxy-4-[4-[methyl(1-phenylethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate?
[(1S,2S,4R)-2-hydroxy-4-[4-[methyl(1-phenylethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate has a molecular weight of 445.55 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-hydroxy-4-[4-[methyl(1-phenylethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 24966641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).