7-[[(5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinolin-2-amine

C23H22N6O2 — CID 166942521

IUPAC7-[[(5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinolin-2-amine
SMILESC#Cc1cn([C@H]2CC(C)C(COc3ccc4ccc(N)nc4c3)O2)c2ncnc(N)c12
InChIInChI=1S/C23H22N6O2/c1-3-14-10-29(23-21(14)22(25)26-12-27-23)20-8-13(2)18(31-20)11-30-16-6-4-15-5-7-19(24)28-17(15)9-16/h1,4-7,9-10,12-13,18,20H,8,11H2,2H3,(H2,24,28)(H2,25,26,27)/t13?,18?,20-/m1/s1
InChIKeyWJQWSZGYUMBMOA-KJHMKFEISA-N
MW414.47 g/mol
LogP3.13
Rot. Bonds4

About 7-[[(5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinolin-2-amine

7-[[(5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinolin-2-amine (PubChem CID 166942521) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 7-[[(5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinolin-2-amine.

Molecular Properties

Compound Name7-[[(5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinolin-2-amine
PubChem CID166942521
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name7-[[(5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinolin-2-amine
SMILESC#Cc1cn([C@H]2CC(C)C(COc3ccc4ccc(N)nc4c3)O2)c2ncnc(N)c12
InChIInChI=1S/C23H22N6O2/c1-3-14-10-29(23-21(14)22(25)26-12-27-23)20-8-13(2)18(31-20)11-30-16-6-4-15-5-7-19(24)28-17(15)9-16/h1,4-7,9-10,12-13,18,20H,8,11H2,2H3,(H2,24,28)(H2,25,26,27)/t13?,18?,20-/m1/s1
InChIKeyWJQWSZGYUMBMOA-KJHMKFEISA-N
XLogP3.13
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyloxolan-2-yl]methoxy]quinolin-2-amine
CID 137490903
2-chloro-7-[[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinoline
CID 142528235
(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]oxolane-3,4-diol
CID 166627257
7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118490884
[(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-methylidyneazanium
CID 156730077
5-methyl-7-[5-(quinolin-7-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637741
[5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
CID 142559953
(2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 157467125
6-[2-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]naphthalene-2-carbonitrile
CID 71698748
(2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 140901665
5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 155086997
(2R,3R,5S)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 138579625

Frequently Asked Questions

What is the IUPAC name of 7-[[(5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinolin-2-amine?
The IUPAC name of 7-[[(5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinolin-2-amine (CID 166942521) is 7-[[(5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinolin-2-amine.
What is the SMILES notation for 7-[[(5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinolin-2-amine?
The canonical SMILES for 7-[[(5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinolin-2-amine is C#Cc1cn([C@H]2CC(C)C(COc3ccc4ccc(N)nc4c3)O2)c2ncnc(N)c12.
What is the InChIKey of 7-[[(5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinolin-2-amine?
The InChIKey is WJQWSZGYUMBMOA-KJHMKFEISA-N. The full InChI is InChI=1S/C23H22N6O2/c1-3-14-10-29(23-21(14)22(25)26-12-27-23)20-8-13(2)18(31-20)11-30-16-6-4-15-5-7-19(24)28-17(15)9-16/h1,4-7,9-10,12-13,18,20H,8,11H2,2H3,(H2,24,28)(H2,25,26,27)/t13?,18?,20-/m1/s1.
What are the key properties of 7-[[(5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinolin-2-amine?
7-[[(5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinolin-2-amine has a molecular weight of 414.47 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinolin-2-amine is sourced from PubChem (CID 166942521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).