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

C22H21Cl2N5O3S — CID 159232679

IUPAC(2R,3S,4R,5R)-2-[[3-chloro-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)thiolane-3,4-diol
SMILESCN(C)c1nc2cc(OC[C@H]3S[C@@H](n4ccc5c(Cl)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Cl
InChIInChI=1S/C22H21Cl2N5O3S/c1-28(2)21-14(23)7-11-3-4-12(8-15(11)27-21)32-9-16-17(30)18(31)22(33-16)29-6-5-13-19(24)25-10-26-20(13)29/h3-8,10,16-18,22,30-31H,9H2,1-2H3/t16-,17-,18-,22-/m1/s1
InChIKeyKTCHSFREVXCBGQ-OZQHCQBDSA-N
MW506.42 g/mol
LogP3.77
Rot. Bonds5

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

(2R,3S,4R,5R)-2-[[3-chloro-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)thiolane-3,4-diol (PubChem CID 159232679) has the molecular formula C22H21Cl2N5O3S and a molecular weight of 506.42 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[[3-chloro-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)thiolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[[3-chloro-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)thiolane-3,4-diol
PubChem CID159232679
Molecular FormulaC22H21Cl2N5O3S
Molecular Weight506.42 g/mol
Exact Mass505.07
IUPAC Name(2R,3S,4R,5R)-2-[[3-chloro-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)thiolane-3,4-diol
SMILESCN(C)c1nc2cc(OC[C@H]3S[C@@H](n4ccc5c(Cl)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Cl
InChIInChI=1S/C22H21Cl2N5O3S/c1-28(2)21-14(23)7-11-3-4-12(8-15(11)27-21)32-9-16-17(30)18(31)22(33-16)29-6-5-13-19(24)25-10-26-20(13)29/h3-8,10,16-18,22,30-31H,9H2,1-2H3/t16-,17-,18-,22-/m1/s1
InChIKeyKTCHSFREVXCBGQ-OZQHCQBDSA-N
XLogP3.77
TPSA96.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.42
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

(3S,4R,5R)-2-[[3-bromo-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylthiolane-3,4-diol
CID 162464788
(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)thiolane-3,4-diol
CID 146347432
7-[[(3aR,4R,6R,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine
CID 146348256
(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,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
(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
(1R,2S,3R,5S)-5-[(2-amino-3-methylquinolin-7-yl)oxymethyl]-1-methyl-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 167377092
7-[(2R,3S,4S,5R)-3,4-bis[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]thiolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 87735582
(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
(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
N'-[7-[(2R)-5-[(2-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;ethane;propane-2,2-diol
CID 145263852
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[[3-chloro-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)thiolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[[3-chloro-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)thiolane-3,4-diol (CID 159232679) is (2R,3S,4R,5R)-2-[[3-chloro-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)thiolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[[3-chloro-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)thiolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[[3-chloro-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)thiolane-3,4-diol is CN(C)c1nc2cc(OC[C@H]3S[C@@H](n4ccc5c(Cl)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Cl.
What is the InChIKey of (2R,3S,4R,5R)-2-[[3-chloro-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)thiolane-3,4-diol?
The InChIKey is KTCHSFREVXCBGQ-OZQHCQBDSA-N. The full InChI is InChI=1S/C22H21Cl2N5O3S/c1-28(2)21-14(23)7-11-3-4-12(8-15(11)27-21)32-9-16-17(30)18(31)22(33-16)29-6-5-13-19(24)25-10-26-20(13)29/h3-8,10,16-18,22,30-31H,9H2,1-2H3/t16-,17-,18-,22-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[[3-chloro-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)thiolane-3,4-diol?
(2R,3S,4R,5R)-2-[[3-chloro-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)thiolane-3,4-diol has a molecular weight of 506.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[[3-chloro-2-(dimethylamino)quinolin-7-yl]oxymethyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)thiolane-3,4-diol is sourced from PubChem (CID 159232679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).