(1R,2S,3R,5R)-3-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol

C23H30BrN5O2 — CID 167461730

IUPAC(1R,2S,3R,5R)-3-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol
SMILESO[C@@H]1[C@@H](CNCCCNCCc2ccccc2)C[C@@H](n2cc(Br)c3cncnc32)[C@@H]1O
InChIInChI=1S/C23H30BrN5O2/c24-19-14-29(23-18(19)13-27-15-28-23)20-11-17(21(30)22(20)31)12-26-9-4-8-25-10-7-16-5-2-1-3-6-16/h1-3,5-6,13-15,17,20-22,25-26,30-31H,4,7-12H2/t17-,20-,21-,22+/m1/s1
InChIKeyCWHQESQAKNYFGQ-CIQXWFTPSA-N
MW488.43 g/mol
LogP2.29
Rot. Bonds10

About (1R,2S,3R,5R)-3-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol (PubChem CID 167461730) has the molecular formula C23H30BrN5O2 and a molecular weight of 488.43 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol
PubChem CID167461730
Molecular FormulaC23H30BrN5O2
Molecular Weight488.43 g/mol
Exact Mass487.16
IUPAC Name(1R,2S,3R,5R)-3-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol
SMILESO[C@@H]1[C@@H](CNCCCNCCc2ccccc2)C[C@@H](n2cc(Br)c3cncnc32)[C@@H]1O
InChIInChI=1S/C23H30BrN5O2/c24-19-14-29(23-18(19)13-27-15-28-23)20-11-17(21(30)22(20)31)12-26-9-4-8-25-10-7-16-5-2-1-3-6-16/h1-3,5-6,13-15,17,20-22,25-26,30-31H,4,7-12H2/t17-,20-,21-,22+/m1/s1
InChIKeyCWHQESQAKNYFGQ-CIQXWFTPSA-N
XLogP2.29
TPSA95.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,5R)-3-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol with MolForge

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Related Compounds

(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
(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-(1-methylsulfonylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol
CID 167461638
(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
(1R,2S,3R)-3-(2-chloro-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol
CID 167461639
N'-[[3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine
CID 167461823
(1R,2S,3R,5R)-3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-[2-(4-fluorophenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol
CID 167462079
N'-[[3-[5-(3-benzyl-1,2-thiazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-methylcyclobuta-1,3-dien-1-yl)ethyl]propane-1,3-diamine
CID 167462128
(1S,2R,4R)-4-[2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentan-1-ol
CID 167461984
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'-[[3-(4-amino-5-cyclohexylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-(2-phenylethyl)propane-1,3-diamine;propane-2,2-diol
CID 167460833
N-methyl-7-[3-[5-(2-phenylethylamino)pentyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 167460913

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol?
The IUPAC name of (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) is (1R,2S,3R,5R)-3-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol is O[C@@H]1[C@@H](CNCCCNCCc2ccccc2)C[C@@H](n2cc(Br)c3cncnc32)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol?
The InChIKey is CWHQESQAKNYFGQ-CIQXWFTPSA-N. The full InChI is InChI=1S/C23H30BrN5O2/c24-19-14-29(23-18(19)13-27-15-28-23)20-11-17(21(30)22(20)31)12-26-9-4-8-25-10-7-16-5-2-1-3-6-16/h1-3,5-6,13-15,17,20-22,25-26,30-31H,4,7-12H2/t17-,20-,21-,22+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol has a molecular weight of 488.43 g/mol, XLogP of 2.29, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(2-phenylethylamino)propylamino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 167461730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).