(1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[3-(2-phenylethylamino)propylsulfanylmethyl]cyclopentane-1,2-diol

C24H33N5O2S — CID 167460810

IUPAC(1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[3-(2-phenylethylamino)propylsulfanylmethyl]cyclopentane-1,2-diol
SMILESCNc1ncnc2c1ccn2[C@@H]1C[C@H](CSCCCNCCc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H33N5O2S/c1-25-23-19-9-12-29(24(19)28-16-27-23)20-14-18(21(30)22(20)31)15-32-13-5-10-26-11-8-17-6-3-2-4-7-17/h2-4,6-7,9,12,16,18,20-22,26,30-31H,5,8,10-11,13-15H2,1H3,(H,25,27,28)/t18-,20-,21-,22+/m1/s1
InChIKeyIZKGBLYZSNAREG-NMIHRBCNSA-N
MW455.63 g/mol
LogP2.71
Rot. Bonds11

About (1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[3-(2-phenylethylamino)propylsulfanylmethyl]cyclopentane-1,2-diol

(1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[3-(2-phenylethylamino)propylsulfanylmethyl]cyclopentane-1,2-diol (PubChem CID 167460810) has the molecular formula C24H33N5O2S and a molecular weight of 455.63 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[3-(2-phenylethylamino)propylsulfanylmethyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[3-(2-phenylethylamino)propylsulfanylmethyl]cyclopentane-1,2-diol
PubChem CID167460810
Molecular FormulaC24H33N5O2S
Molecular Weight455.63 g/mol
Exact Mass455.24
IUPAC Name(1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[3-(2-phenylethylamino)propylsulfanylmethyl]cyclopentane-1,2-diol
SMILESCNc1ncnc2c1ccn2[C@@H]1C[C@H](CSCCCNCCc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H33N5O2S/c1-25-23-19-9-12-29(24(19)28-16-27-23)20-14-18(21(30)22(20)31)15-32-13-5-10-26-11-8-17-6-3-2-4-7-17/h2-4,6-7,9,12,16,18,20-22,26,30-31H,5,8,10-11,13-15H2,1H3,(H,25,27,28)/t18-,20-,21-,22+/m1/s1
InChIKeyIZKGBLYZSNAREG-NMIHRBCNSA-N
XLogP2.71
TPSA95.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[3-(2-phenylethylamino)propylsulfanylmethyl]cyclopentane-1,2-diol with MolForge

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Related Compounds

N-methyl-7-[3-[5-(2-phenylethylamino)pentyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 167460913
N-methyl-7-[3-[2-(2-phenylethylamino)ethylsulfinylmethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 167462051
N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenylsulfanylphenyl)ethyl]propane-1,3-diamine
CID 167460586
N-[7-(4-ethyl-2,3-dihydroxycyclopentyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 157138943
(1R,2S,3R,5R)-3-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol
CID 167461730
(1R,2S,3R,5R)-3-[5-bromo-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(3-phenoxyphenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol
CID 167461630
(1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol
CID 167461710
(1S,2R,3S,5R)-3-[2-(2-aminoquinolin-7-yl)ethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 146602935
(1S,2R,3S,5R)-3-[2-[2-(cyclopropylamino)quinolin-7-yl]ethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 126638109
(1R,2S,3R,5R)-3-[4-amino-5-(1-methylsulfonylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol
CID 167461638
(1S,2R,3R,5R)-3-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 167461774
(1S,2S,4R)-2-hydroxy-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[2-(3-phenoxyphenyl)ethylamino]ethyl]cyclopentane-1-carboxamide
CID 167462144

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[3-(2-phenylethylamino)propylsulfanylmethyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[3-(2-phenylethylamino)propylsulfanylmethyl]cyclopentane-1,2-diol (CID 167460810) is (1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[3-(2-phenylethylamino)propylsulfanylmethyl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[3-(2-phenylethylamino)propylsulfanylmethyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[3-(2-phenylethylamino)propylsulfanylmethyl]cyclopentane-1,2-diol is CNc1ncnc2c1ccn2[C@@H]1C[C@H](CSCCCNCCc2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[3-(2-phenylethylamino)propylsulfanylmethyl]cyclopentane-1,2-diol?
The InChIKey is IZKGBLYZSNAREG-NMIHRBCNSA-N. The full InChI is InChI=1S/C24H33N5O2S/c1-25-23-19-9-12-29(24(19)28-16-27-23)20-14-18(21(30)22(20)31)15-32-13-5-10-26-11-8-17-6-3-2-4-7-17/h2-4,6-7,9,12,16,18,20-22,26,30-31H,5,8,10-11,13-15H2,1H3,(H,25,27,28)/t18-,20-,21-,22+/m1/s1.
What are the key properties of (1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[3-(2-phenylethylamino)propylsulfanylmethyl]cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[3-(2-phenylethylamino)propylsulfanylmethyl]cyclopentane-1,2-diol has a molecular weight of 455.63 g/mol, XLogP of 2.71, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[3-(2-phenylethylamino)propylsulfanylmethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 167460810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).