(2R)-2-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide

C20H22ClN5O3S — CID 137498325

IUPAC(2R)-2-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
SMILESC[C@@H]1COCCN1c1cc([C@H]2CCCS2(=O)=O)nc(-c2cc(Cl)nc3[nH]ccc23)n1
InChIInChI=1S/C20H22ClN5O3S/c1-12-11-29-7-6-26(12)18-10-15(16-3-2-8-30(16,27)28)23-20(25-18)14-9-17(21)24-19-13(14)4-5-22-19/h4-5,9-10,12,16H,2-3,6-8,11H2,1H3,(H,22,24)/t12-,16-/m1/s1
InChIKeyFJQLYBZQSJEUED-MLGOLLRUSA-N
MW447.95 g/mol
LogP3.15
Rot. Bonds3

About (2R)-2-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide

(2R)-2-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide (PubChem CID 137498325) has the molecular formula C20H22ClN5O3S and a molecular weight of 447.95 g/mol. Its IUPAC name is (2R)-2-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(2R)-2-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
PubChem CID137498325
Molecular FormulaC20H22ClN5O3S
Molecular Weight447.95 g/mol
Exact Mass447.11
IUPAC Name(2R)-2-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
SMILESC[C@@H]1COCCN1c1cc([C@H]2CCCS2(=O)=O)nc(-c2cc(Cl)nc3[nH]ccc23)n1
InChIInChI=1S/C20H22ClN5O3S/c1-12-11-29-7-6-26(12)18-10-15(16-3-2-8-30(16,27)28)23-20(25-18)14-9-17(21)24-19-13(14)4-5-22-19/h4-5,9-10,12,16H,2-3,6-8,11H2,1H3,(H,22,24)/t12-,16-/m1/s1
InChIKeyFJQLYBZQSJEUED-MLGOLLRUSA-N
XLogP3.15
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
CID 177380499
6-chloro-4-[4-(1,1-dioxothiolan-2-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]pyridin-2-amine
CID 137498437
2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-amine;methylsulfanylmethane
CID 142518005
5-methyl-2-[6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-2,3-dihydrothiophene 1,1-dioxide
CID 137498314
(2S)-2-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
CID 161359673
(3R)-4-[6-(2-cyclohexylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane
CID 167562082
2-[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide
CID 137498347
(3R)-3-methyl-4-[6-(1-methylsulfonylpyrrolidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 137498333
(2S)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide
CID 137498405
3-methyl-4-[6-(1-methylsulfanylpyrrolidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 142533131
2-[2-(6-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide
CID 137498370
6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;methylsulfanylmethane
CID 142518022

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide?
The IUPAC name of (2R)-2-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide (CID 137498325) is (2R)-2-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (2R)-2-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide?
The canonical SMILES for (2R)-2-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide is C[C@@H]1COCCN1c1cc([C@H]2CCCS2(=O)=O)nc(-c2cc(Cl)nc3[nH]ccc23)n1.
What is the InChIKey of (2R)-2-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide?
The InChIKey is FJQLYBZQSJEUED-MLGOLLRUSA-N. The full InChI is InChI=1S/C20H22ClN5O3S/c1-12-11-29-7-6-26(12)18-10-15(16-3-2-8-30(16,27)28)23-20(25-18)14-9-17(21)24-19-13(14)4-5-22-19/h4-5,9-10,12,16H,2-3,6-8,11H2,1H3,(H,22,24)/t12-,16-/m1/s1.
What are the key properties of (2R)-2-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide?
(2R)-2-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide has a molecular weight of 447.95 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 137498325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).