3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonylpiperidin-4-yl)-2-pyridinyl]morpholine

C25H33N5O3S — CID 155388377

IUPAC3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonylpiperidin-4-yl)-2-pyridinyl]morpholine
SMILESCCC1COCCN1c1cc(C2(S(C)(=O)=O)CCNCC2)cc(-c2ccc3[nH]c(C)cc3n2)n1
InChIInChI=1S/C25H33N5O3S/c1-4-19-16-33-12-11-30(19)24-15-18(25(34(3,31)32)7-9-26-10-8-25)14-23(29-24)21-6-5-20-22(28-21)13-17(2)27-20/h5-6,13-15,19,26-27H,4,7-12,16H2,1-3H3
InChIKeyQVRPLRMJCODEBR-UHFFFAOYSA-N
MW483.64 g/mol
LogP3.17
Rot. Bonds5

About 3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonylpiperidin-4-yl)-2-pyridinyl]morpholine

3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonylpiperidin-4-yl)-2-pyridinyl]morpholine (PubChem CID 155388377) has the molecular formula C25H33N5O3S and a molecular weight of 483.64 g/mol. Its IUPAC name is 3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonylpiperidin-4-yl)-2-pyridinyl]morpholine.

Molecular Properties

Compound Name3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonylpiperidin-4-yl)-2-pyridinyl]morpholine
PubChem CID155388377
Molecular FormulaC25H33N5O3S
Molecular Weight483.64 g/mol
Exact Mass483.23
IUPAC Name3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonylpiperidin-4-yl)-2-pyridinyl]morpholine
SMILESCCC1COCCN1c1cc(C2(S(C)(=O)=O)CCNCC2)cc(-c2ccc3[nH]c(C)cc3n2)n1
InChIInChI=1S/C25H33N5O3S/c1-4-19-16-33-12-11-30(19)24-15-18(25(34(3,31)32)7-9-26-10-8-25)14-23(29-24)21-6-5-20-22(28-21)13-17(2)27-20/h5-6,13-15,19,26-27H,4,7-12,16H2,1-3H3
InChIKeyQVRPLRMJCODEBR-UHFFFAOYSA-N
XLogP3.17
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]morpholine
CID 155388388
[5-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl-methylcarbamic acid
CID 138688378
tert-butyl 4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]-4-methylsulfonylpiperidine-1-carboxylate
CID 142605132
1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-ethylmorpholin-4-yl]-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-N-methylmethanamine
CID 138688215
1-[5-[4-(1-cyclopropylsulfonylcyclopropyl)-6-(3-ethylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]-N-methylmethanamine
CID 138688216
4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide
CID 142605100
N-methyl-1-[5-[6-[(3S)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine
CID 142605112
(3S)-4-[6-bromo-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-3-ethylmorpholine
CID 138688370
5-ethyl-4-[4-(4-methylsulfonyloxan-4-yl)-6-[2-[tri(propan-2-yl)silyloxymethyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-pyridinyl]morpholin-3-one
CID 175213314
sodium;6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)pyridine-2-sulfinic acid;hydride
CID 175050986
N-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide
CID 172710996
N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(3-propylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine
CID 138688537

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonylpiperidin-4-yl)-2-pyridinyl]morpholine?
The IUPAC name of 3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonylpiperidin-4-yl)-2-pyridinyl]morpholine (CID 155388377) is 3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonylpiperidin-4-yl)-2-pyridinyl]morpholine.
What is the SMILES notation for 3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonylpiperidin-4-yl)-2-pyridinyl]morpholine?
The canonical SMILES for 3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonylpiperidin-4-yl)-2-pyridinyl]morpholine is CCC1COCCN1c1cc(C2(S(C)(=O)=O)CCNCC2)cc(-c2ccc3[nH]c(C)cc3n2)n1.
What is the InChIKey of 3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonylpiperidin-4-yl)-2-pyridinyl]morpholine?
The InChIKey is QVRPLRMJCODEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3S/c1-4-19-16-33-12-11-30(19)24-15-18(25(34(3,31)32)7-9-26-10-8-25)14-23(29-24)21-6-5-20-22(28-21)13-17(2)27-20/h5-6,13-15,19,26-27H,4,7-12,16H2,1-3H3.
What are the key properties of 3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonylpiperidin-4-yl)-2-pyridinyl]morpholine?
3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonylpiperidin-4-yl)-2-pyridinyl]morpholine has a molecular weight of 483.64 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonylpiperidin-4-yl)-2-pyridinyl]morpholine is sourced from PubChem (CID 155388377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).