2-chloro-7-[[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinoline

C21H17Cl2FN4O2 — CID 142528235

IUPAC2-chloro-7-[[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinoline
SMILESCC1CC(n2cc(F)c3c(Cl)ncnc32)OC1COc1ccc2ccc(Cl)nc2c1
InChIInChI=1S/C21H17Cl2FN4O2/c1-11-6-18(28-8-14(24)19-20(23)25-10-26-21(19)28)30-16(11)9-29-13-4-2-12-3-5-17(22)27-15(12)7-13/h2-5,7-8,10-11,16,18H,6,9H2,1H3
InChIKeyIYZOTAXNLPPXMI-UHFFFAOYSA-N
MW447.30 g/mol
LogP5.43
Rot. Bonds4

About 2-chloro-7-[[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinoline

2-chloro-7-[[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinoline (PubChem CID 142528235) has the molecular formula C21H17Cl2FN4O2 and a molecular weight of 447.30 g/mol. Its IUPAC name is 2-chloro-7-[[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinoline.

Molecular Properties

Compound Name2-chloro-7-[[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinoline
PubChem CID142528235
Molecular FormulaC21H17Cl2FN4O2
Molecular Weight447.30 g/mol
Exact Mass446.07
IUPAC Name2-chloro-7-[[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinoline
SMILESCC1CC(n2cc(F)c3c(Cl)ncnc32)OC1COc1ccc2ccc(Cl)nc2c1
InChIInChI=1S/C21H17Cl2FN4O2/c1-11-6-18(28-8-14(24)19-20(23)25-10-26-21(19)28)30-16(11)9-29-13-4-2-12-3-5-17(22)27-15(12)7-13/h2-5,7-8,10-11,16,18H,6,9H2,1H3
InChIKeyIYZOTAXNLPPXMI-UHFFFAOYSA-N
XLogP5.43
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.30
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-[(2-chloroquinolin-7-yl)oxymethyl]-3-methyloxolane-3,4-diol
CID 137491008
7-[[(5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinolin-2-amine
CID 166942521
[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 118389459
4-chloro-7-[5-(methoxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine
CID 137490930
7-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyloxolan-2-yl]methoxy]quinolin-2-amine
CID 137490903
(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
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 72614501
(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
5-methyl-7-[5-(quinolin-7-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637741
(3R,4S)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 89227848
1-[4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one
CID 164570044
(2R,3R,4S,5R)-5-[4-amino-5-[(dimethylamino)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol
CID 166634009

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinoline?
The IUPAC name of 2-chloro-7-[[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinoline (CID 142528235) is 2-chloro-7-[[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinoline.
What is the SMILES notation for 2-chloro-7-[[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinoline?
The canonical SMILES for 2-chloro-7-[[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinoline is CC1CC(n2cc(F)c3c(Cl)ncnc32)OC1COc1ccc2ccc(Cl)nc2c1.
What is the InChIKey of 2-chloro-7-[[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinoline?
The InChIKey is IYZOTAXNLPPXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN4O2/c1-11-6-18(28-8-14(24)19-20(23)25-10-26-21(19)28)30-16(11)9-29-13-4-2-12-3-5-17(22)27-15(12)7-13/h2-5,7-8,10-11,16,18H,6,9H2,1H3.
What are the key properties of 2-chloro-7-[[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinoline?
2-chloro-7-[[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinoline has a molecular weight of 447.30 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinoline is sourced from PubChem (CID 142528235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).