(2S)-1-[(2R)-2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol

C15H23N5O — CID 98774925

IUPAC(2S)-1-[(2R)-2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol
SMILESCC[C@@H]1CN(c2ncnc3[nH]ccc23)CCN1C[C@H](C)O
InChIInChI=1S/C15H23N5O/c1-3-12-9-20(7-6-19(12)8-11(2)21)15-13-4-5-16-14(13)17-10-18-15/h4-5,10-12,21H,3,6-9H2,1-2H3,(H,16,17,18)/t11-,12+/m0/s1
InChIKeyKSTFUXVVZPKJAJ-NWDGAFQWSA-N
MW289.38 g/mol
LogP1.24
Rot. Bonds4

About (2S)-1-[(2R)-2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol

(2S)-1-[(2R)-2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol (PubChem CID 98774925) has the molecular formula C15H23N5O and a molecular weight of 289.38 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol
PubChem CID98774925
Molecular FormulaC15H23N5O
Molecular Weight289.38 g/mol
Exact Mass289.19
IUPAC Name(2S)-1-[(2R)-2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol
SMILESCC[C@@H]1CN(c2ncnc3[nH]ccc23)CCN1C[C@H](C)O
InChIInChI=1S/C15H23N5O/c1-3-12-9-20(7-6-19(12)8-11(2)21)15-13-4-5-16-14(13)17-10-18-15/h4-5,10-12,21H,3,6-9H2,1-2H3,(H,16,17,18)/t11-,12+/m0/s1
InChIKeyKSTFUXVVZPKJAJ-NWDGAFQWSA-N
XLogP1.24
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[(2S)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2-ethylpiperazin-1-yl]propan-2-ol
CID 95764162
2-[(2R)-1-[(4-methylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol
CID 98769968
4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-fluoroquinazoline
CID 136518924
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
[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol
CID 70704970
6-[(3R)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 95599847
6-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 124868275
1-[2-ethyl-4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]propan-2-ol
CID 133401394
(3S,4S)-4-propyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 70787983
1-[(E)-2-methylbut-2-enyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol
CID 74235912
4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 138000891

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(2R)-2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol (CID 98774925) is (2S)-1-[(2R)-2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2R)-2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(2R)-2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol is CC[C@@H]1CN(c2ncnc3[nH]ccc23)CCN1C[C@H](C)O.
What is the InChIKey of (2S)-1-[(2R)-2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol?
The InChIKey is KSTFUXVVZPKJAJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H23N5O/c1-3-12-9-20(7-6-19(12)8-11(2)21)15-13-4-5-16-14(13)17-10-18-15/h4-5,10-12,21H,3,6-9H2,1-2H3,(H,16,17,18)/t11-,12+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol?
(2S)-1-[(2R)-2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol has a molecular weight of 289.38 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 98774925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).