(2R,3R,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol

C21H21FN6O3 — CID 155185658

IUPAC(2R,3R,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol
SMILESC[C@@H]1[C@@H](O)[C@H](n2ccc3c(N)ncnc32)O[C@@H]1COc1ccc2cc(F)c(N)nc2c1
InChIInChI=1S/C21H21FN6O3/c1-10-16(8-30-12-3-2-11-6-14(22)19(24)27-15(11)7-12)31-21(17(10)29)28-5-4-13-18(23)25-9-26-20(13)28/h2-7,9-10,16-17,21,29H,8H2,1H3,(H2,24,27)(H2,23,25,26)/t10-,16+,17+,21+/m0/s1
InChIKeyVBENXFPRGUCJMO-ZRKDDFLASA-N
MW424.44 g/mol
LogP2.26
Rot. Bonds4

About (2R,3R,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol

(2R,3R,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol (PubChem CID 155185658) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol
PubChem CID155185658
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Name(2R,3R,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol
SMILESC[C@@H]1[C@@H](O)[C@H](n2ccc3c(N)ncnc32)O[C@@H]1COc1ccc2cc(F)c(N)nc2c1
InChIInChI=1S/C21H21FN6O3/c1-10-16(8-30-12-3-2-11-6-14(22)19(24)27-15(11)7-12)31-21(17(10)29)28-5-4-13-18(23)25-9-26-20(13)28/h2-7,9-10,16-17,21,29H,8H2,1H3,(H2,24,27)(H2,23,25,26)/t10-,16+,17+,21+/m0/s1
InChIKeyVBENXFPRGUCJMO-ZRKDDFLASA-N
XLogP2.26
TPSA134.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolane-3,4-diol
CID 126637531
(2R,3S,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-ethylquinolin-7-yl)oxymethyl]-4-iodooxolan-3-ol
CID 126638605
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(isoquinolin-7-yloxymethyl)oxolane-3,4-diol
CID 140901704
(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
7-[(3aR,4R,6R,6aR)-6-[(3-cyclopropylquinolin-7-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-cyclopropylquinolin-7-yl)oxymethyl]oxolane-3,4-diol
CID 160948930
(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
7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(naphthalen-2-yloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637637
7-[[(3aR,4R,6R,6aR)-4-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine
CID 161099115
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-aminoquinolin-7-yl)oxymethyl]-3-ethenyloxolane-3,4-diol
CID 137479699
(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
CID 146346277
7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine
CID 166776556
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol (CID 155185658) is (2R,3R,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol is C[C@@H]1[C@@H](O)[C@H](n2ccc3c(N)ncnc32)O[C@@H]1COc1ccc2cc(F)c(N)nc2c1.
What is the InChIKey of (2R,3R,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol?
The InChIKey is VBENXFPRGUCJMO-ZRKDDFLASA-N. The full InChI is InChI=1S/C21H21FN6O3/c1-10-16(8-30-12-3-2-11-6-14(22)19(24)27-15(11)7-12)31-21(17(10)29)28-5-4-13-18(23)25-9-26-20(13)28/h2-7,9-10,16-17,21,29H,8H2,1H3,(H2,24,27)(H2,23,25,26)/t10-,16+,17+,21+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol?
(2R,3R,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol has a molecular weight of 424.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol is sourced from PubChem (CID 155185658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).