7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-4-amine

C21H26N4O — CID 118490884

IUPAC7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#CCCCCC#Cc1cn([C@H]2C[C@@H](C)[C@@H](CC)O2)c2ncnc(N)c12
InChIInChI=1S/C21H26N4O/c1-4-6-7-8-9-10-11-16-13-25(18-12-15(3)17(5-2)26-18)21-19(16)20(22)23-14-24-21/h1,13-15,17-18H,5-9,12H2,2-3H3,(H2,22,23,24)/t15-,17-,18-/m1/s1
InChIKeySHPLJWVHLOSRKS-KBAYOESNSA-N
MW350.47 g/mol
LogP3.89
Rot. Bonds5

About 7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-4-amine

7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118490884) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118490884
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#CCCCCC#Cc1cn([C@H]2C[C@@H](C)[C@@H](CC)O2)c2ncnc(N)c12
InChIInChI=1S/C21H26N4O/c1-4-6-7-8-9-10-11-16-13-25(18-12-15(3)17(5-2)26-18)21-19(16)20(22)23-14-24-21/h1,13-15,17-18H,5-9,12H2,2-3H3,(H2,22,23,24)/t15-,17-,18-/m1/s1
InChIKeySHPLJWVHLOSRKS-KBAYOESNSA-N
XLogP3.89
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5R)-5-(4-amino-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 13008896
5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 155086997
6-[4-amino-7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]hex-5-ynyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 59336656
2-amino-7-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;bis(2-amino-7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one);(2R,3R,5R)-5-(4-amino-5-penta-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[bis(phosphanyl)phosphanyloxymethyl]oxolan-3-ol
CID 159791045
4-[(2R,3R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxybutan-2-one
CID 163622545
6-[4-amino-7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]hex-5-ynyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;(2R,3R,5R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol;hex-5-yn-1-ol;hex-5-ynyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159287455
7-[[(5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinolin-2-amine
CID 166942521
acetic acid;[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl] 2,2-dimethylpropanoate
CID 158167602
(2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 15289169
2-[4-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane
CID 144630055
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidin-2-one
CID 91146783
(2R,4R,5R)-2-(4-amino-5-hexa-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-ol
CID 59267107

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-4-amine (CID 118490884) is 7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-4-amine is C#CCCCCC#Cc1cn([C@H]2C[C@@H](C)[C@@H](CC)O2)c2ncnc(N)c12.
What is the InChIKey of 7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SHPLJWVHLOSRKS-KBAYOESNSA-N. The full InChI is InChI=1S/C21H26N4O/c1-4-6-7-8-9-10-11-16-13-25(18-12-15(3)17(5-2)26-18)21-19(16)20(22)23-14-24-21/h1,13-15,17-18H,5-9,12H2,2-3H3,(H2,22,23,24)/t15-,17-,18-/m1/s1.
What are the key properties of 7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-4-amine?
7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 350.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118490884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).