2-[(2R)-1-[(4-methylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol

C20H25N5O — CID 98769968

IUPAC2-[(2R)-1-[(4-methylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol
SMILESCc1ccc(CN2CCN(c3ncnc4[nH]ccc34)C[C@H]2CCO)cc1
InChIInChI=1S/C20H25N5O/c1-15-2-4-16(5-3-15)12-24-9-10-25(13-17(24)7-11-26)20-18-6-8-21-19(18)22-14-23-20/h2-6,8,14,17,26H,7,9-13H2,1H3,(H,21,22,23)/t17-/m1/s1
InChIKeyDTRKBIZOITVKKE-QGZVFWFLSA-N
MW351.45 g/mol
LogP2.34
Rot. Bonds5

About 2-[(2R)-1-[(4-methylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol

2-[(2R)-1-[(4-methylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol (PubChem CID 98769968) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[(2R)-1-[(4-methylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R)-1-[(4-methylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol
PubChem CID98769968
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name2-[(2R)-1-[(4-methylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol
SMILESCc1ccc(CN2CCN(c3ncnc4[nH]ccc34)C[C@H]2CCO)cc1
InChIInChI=1S/C20H25N5O/c1-15-2-4-16(5-3-15)12-24-9-10-25(13-17(24)7-11-26)20-18-6-8-21-19(18)22-14-23-20/h2-6,8,14,17,26H,7,9-13H2,1H3,(H,21,22,23)/t17-/m1/s1
InChIKeyDTRKBIZOITVKKE-QGZVFWFLSA-N
XLogP2.34
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2R)-1-[(4-methylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol with MolForge

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Related Compounds

2-[(2R)-1-[(6-methyl-2-pyridinyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol
CID 98769740
2-[1-[(2-fluorophenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol
CID 70717035
(2S)-1-[(2R)-2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol
CID 98774925
2-[(2S)-4-(2-amino-6-methylpyrimidin-4-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 95861110
2-[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile
CID 95881137
2-[(2R)-1-[(4-fluorophenyl)methyl]-4-(5-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]ethanol
CID 95880696
(6R)-1-(3-hydroxypropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol
CID 100597493
4-amino-N-[(4-methylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethanol
CID 142286757
2-[(2R)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 7447550
N-(4-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 99773777
[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol
CID 70704970
2-[(2R)-4-(3-chloro-2-pyridinyl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98769675

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(4-methylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2R)-1-[(4-methylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol (CID 98769968) is 2-[(2R)-1-[(4-methylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2R)-1-[(4-methylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2R)-1-[(4-methylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol is Cc1ccc(CN2CCN(c3ncnc4[nH]ccc34)C[C@H]2CCO)cc1.
What is the InChIKey of 2-[(2R)-1-[(4-methylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol?
The InChIKey is DTRKBIZOITVKKE-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N5O/c1-15-2-4-16(5-3-15)12-24-9-10-25(13-17(24)7-11-26)20-18-6-8-21-19(18)22-14-23-20/h2-6,8,14,17,26H,7,9-13H2,1H3,(H,21,22,23)/t17-/m1/s1.
What are the key properties of 2-[(2R)-1-[(4-methylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol?
2-[(2R)-1-[(4-methylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol has a molecular weight of 351.45 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(4-methylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol is sourced from PubChem (CID 98769968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).