4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide

C25H34N6O4S — CID 142605100

IUPAC4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide
SMILESCC[C@H]1COCCN1c1cc(C2(S(N)(=O)=O)CCOCC2)cc(-c2ccc3[nH]c(CNC)cc3n2)n1
InChIInChI=1S/C25H34N6O4S/c1-3-19-16-35-11-8-31(19)24-13-17(25(36(26,32)33)6-9-34-10-7-25)12-22(30-24)21-5-4-20-23(29-21)14-18(28-20)15-27-2/h4-5,12-14,19,27-28H,3,6-11,15-16H2,1-2H3,(H2,26,32,33)/t19-/m0/s1
InChIKeyAHDRQZOQDJKODQ-IBGZPJMESA-N
MW514.65 g/mol
LogP2.25
Rot. Bonds7

About 4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide

4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide (PubChem CID 142605100) has the molecular formula C25H34N6O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is 4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide.

Molecular Properties

Compound Name4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide
PubChem CID142605100
Molecular FormulaC25H34N6O4S
Molecular Weight514.65 g/mol
Exact Mass514.24
IUPAC Name4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide
SMILESCC[C@H]1COCCN1c1cc(C2(S(N)(=O)=O)CCOCC2)cc(-c2ccc3[nH]c(CNC)cc3n2)n1
InChIInChI=1S/C25H34N6O4S/c1-3-19-16-35-11-8-31(19)24-13-17(25(36(26,32)33)6-9-34-10-7-25)12-22(30-24)21-5-4-20-23(29-21)14-18(28-20)15-27-2/h4-5,12-14,19,27-28H,3,6-11,15-16H2,1-2H3,(H2,26,32,33)/t19-/m0/s1
InChIKeyAHDRQZOQDJKODQ-IBGZPJMESA-N
XLogP2.25
TPSA135.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide with MolForge

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Related Compounds

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
(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
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
[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
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
3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonylpiperidin-4-yl)-2-pyridinyl]morpholine
CID 155388377
N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(3-propylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine
CID 138688537
N,N-diethyl-1-[6-[(3S)-3-ethylmorpholin-4-yl]-2-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pyrimidin-4-yl]methanesulfonamide
CID 155389935
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
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
N-methyl-1-[5-[4-(2-methylsulfonylpropan-2-yl)-6-morpholin-4-yl-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine
CID 159244890

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide?
The IUPAC name of 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) is 4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide.
What is the SMILES notation for 4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide?
The canonical SMILES for 4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide is CC[C@H]1COCCN1c1cc(C2(S(N)(=O)=O)CCOCC2)cc(-c2ccc3[nH]c(CNC)cc3n2)n1.
What is the InChIKey of 4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide?
The InChIKey is AHDRQZOQDJKODQ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H34N6O4S/c1-3-19-16-35-11-8-31(19)24-13-17(25(36(26,32)33)6-9-34-10-7-25)12-22(30-24)21-5-4-20-23(29-21)14-18(28-20)15-27-2/h4-5,12-14,19,27-28H,3,6-11,15-16H2,1-2H3,(H2,26,32,33)/t19-/m0/s1.
What are the key properties of 4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide?
4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide has a molecular weight of 514.65 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide is sourced from PubChem (CID 142605100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).