(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-(cyclopropylmethylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol

C24H24ClN5O4 — CID 126637880

IUPAC(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-(cyclopropylmethylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](COc2ccc3ccc(NCC4CC4)nc3c2)O[C@H]1n1ccc2c(Cl)ncnc21
InChIInChI=1S/C24H24ClN5O4/c25-22-16-7-8-30(23(16)28-12-27-22)24-21(32)20(31)18(34-24)11-33-15-5-3-14-4-6-19(29-17(14)9-15)26-10-13-1-2-13/h3-9,12-13,18,20-21,24,31-32H,1-2,10-11H2,(H,26,29)/t18-,20-,21-,24-/m1/s1
InChIKeyAOUOAUJYCSFQLH-UMCMBGNQSA-N
MW481.94 g/mol
LogP3.15
Rot. Bonds7

About (2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-(cyclopropylmethylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-(cyclopropylmethylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol (PubChem CID 126637880) has the molecular formula C24H24ClN5O4 and a molecular weight of 481.94 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-(cyclopropylmethylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-(cyclopropylmethylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol
PubChem CID126637880
Molecular FormulaC24H24ClN5O4
Molecular Weight481.94 g/mol
Exact Mass481.15
IUPAC Name(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-(cyclopropylmethylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](COc2ccc3ccc(NCC4CC4)nc3c2)O[C@H]1n1ccc2c(Cl)ncnc21
InChIInChI=1S/C24H24ClN5O4/c25-22-16-7-8-30(23(16)28-12-27-22)24-21(32)20(31)18(34-24)11-33-15-5-3-14-4-6-19(29-17(14)9-15)26-10-13-1-2-13/h3-9,12-13,18,20-21,24,31-32H,1-2,10-11H2,(H,26,29)/t18-,20-,21-,24-/m1/s1
InChIKeyAOUOAUJYCSFQLH-UMCMBGNQSA-N
XLogP3.15
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-(cyclopropylmethylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]oxolane-3,4-diol
CID 126637574
(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
(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
(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,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(2-phenylethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 166628120
(2S,3S,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 93481352
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(isoquinolin-7-yloxymethyl)oxolane-3,4-diol
CID 140901704
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
(1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 152941769
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)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol
CID 155185658
7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;propane-2,2-diol
CID 145263868

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-(cyclopropylmethylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-(cyclopropylmethylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol (CID 126637880) is (2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-(cyclopropylmethylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-(cyclopropylmethylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-(cyclopropylmethylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](COc2ccc3ccc(NCC4CC4)nc3c2)O[C@H]1n1ccc2c(Cl)ncnc21.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-(cyclopropylmethylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol?
The InChIKey is AOUOAUJYCSFQLH-UMCMBGNQSA-N. The full InChI is InChI=1S/C24H24ClN5O4/c25-22-16-7-8-30(23(16)28-12-27-22)24-21(32)20(31)18(34-24)11-33-15-5-3-14-4-6-19(29-17(14)9-15)26-10-13-1-2-13/h3-9,12-13,18,20-21,24,31-32H,1-2,10-11H2,(H,26,29)/t18-,20-,21-,24-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-(cyclopropylmethylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-(cyclopropylmethylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol has a molecular weight of 481.94 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-(cyclopropylmethylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 126637880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).