(3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(2H-triazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine

C18H22N6O3S — CID 164792388

IUPAC(3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(2H-triazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine
SMILESC[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)c2ccn(-c3cn[nH]n3)c2n1
InChIInChI=1S/C18H22N6O3S/c1-12-11-27-8-7-23(12)15-9-14(18(4-5-18)28(2,25)26)13-3-6-24(17(13)20-15)16-10-19-22-21-16/h3,6,9-10,12H,4-5,7-8,11H2,1-2H3,(H,19,21,22)/t12-/m1/s1
InChIKeyNSFIBFYJJGCWED-GFCCVEGCSA-N
MW402.48 g/mol
LogP1.40
Rot. Bonds4

About (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(2H-triazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine

(3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(2H-triazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine (PubChem CID 164792388) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(2H-triazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine.

Molecular Properties

Compound Name(3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(2H-triazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine
PubChem CID164792388
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name(3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(2H-triazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine
SMILESC[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)c2ccn(-c3cn[nH]n3)c2n1
InChIInChI=1S/C18H22N6O3S/c1-12-11-27-8-7-23(12)15-9-14(18(4-5-18)28(2,25)26)13-3-6-24(17(13)20-15)16-10-19-22-21-16/h3,6,9-10,12H,4-5,7-8,11H2,1-2H3,(H,19,21,22)/t12-/m1/s1
InChIKeyNSFIBFYJJGCWED-GFCCVEGCSA-N
XLogP1.40
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(iodomethyl)-6-[(3R)-3-methylmorpholin-4-yl]-4-(1-methylsulfonylcyclopropyl)-N-(1H-pyrazol-5-yl)pyridin-2-amine
CID 170361452
(3R)-4-[6-chloro-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-3-methylmorpholine
CID 166927953
iodo-[5-[6-[(3R)-3-methylmorpholin-4-yl]-8-(1-methylsulfonylcyclopropyl)imidazo[1,2-b]pyridazin-3-yl]pyrazol-1-yl]phosphane
CID 170221560
4-(3-methylmorpholin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-amine
CID 170305517
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
imino-methyl-[1-[5-[(3R)-3-methylmorpholin-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-oxo-λ6-sulfane
CID 169061239
imino-methyl-[1-[5-[(3R)-3-methylmorpholin-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropyl]-oxo-λ6-sulfane
CID 169061194
CID 167996467
CID 167996467
imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 166756222
imino-methyl-[1-[5-[(3R)-3-methylmorpholin-4-yl]-3-(5-methyl-1H-pyrazol-3-yl)-1-oxo-[1,2]thiazolo[4,5-b]pyridin-7-yl]cyclopropyl]-oxo-λ6-sulfane
CID 169061203
6-[(3R)-3-methylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-N-(1H-pyrazol-5-yl)pyridin-2-amine
CID 166928055
1-methyl-4-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-1-ium-2-amine
CID 169304952

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(2H-triazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine?
The IUPAC name of (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(2H-triazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine (CID 164792388) is (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(2H-triazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine.
What is the SMILES notation for (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(2H-triazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine?
The canonical SMILES for (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(2H-triazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine is C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)c2ccn(-c3cn[nH]n3)c2n1.
What is the InChIKey of (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(2H-triazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine?
The InChIKey is NSFIBFYJJGCWED-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-12-11-27-8-7-23(12)15-9-14(18(4-5-18)28(2,25)26)13-3-6-24(17(13)20-15)16-10-19-22-21-16/h3,6,9-10,12H,4-5,7-8,11H2,1-2H3,(H,19,21,22)/t12-/m1/s1.
What are the key properties of (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(2H-triazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine?
(3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(2H-triazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine has a molecular weight of 402.48 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(2H-triazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 164792388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).