1-methylsulfonyl-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]azepan-3-amine

C18H22N6O2S — CID 50996583

IUPAC1-methylsulfonyl-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]azepan-3-amine
SMILESCS(=O)(=O)N1CCCCC(Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C18H22N6O2S/c1-27(25,26)24-10-3-2-5-13(12-24)22-17-14(6-4-8-19-17)16-11-21-18-15(23-16)7-9-20-18/h4,6-9,11,13H,2-3,5,10,12H2,1H3,(H,19,22)(H,20,21)
InChIKeyXNDQNBFQNOZWQD-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.25
Rot. Bonds4

About 1-methylsulfonyl-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]azepan-3-amine

1-methylsulfonyl-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]azepan-3-amine (PubChem CID 50996583) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]azepan-3-amine.

Molecular Properties

Compound Name1-methylsulfonyl-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]azepan-3-amine
PubChem CID50996583
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC Name1-methylsulfonyl-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]azepan-3-amine
SMILESCS(=O)(=O)N1CCCCC(Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
InChIInChI=1S/C18H22N6O2S/c1-27(25,26)24-10-3-2-5-13(12-24)22-17-14(6-4-8-19-17)16-11-21-18-15(23-16)7-9-20-18/h4,6-9,11,13H,2-3,5,10,12H2,1H3,(H,19,22)(H,20,21)
InChIKeyXNDQNBFQNOZWQD-UHFFFAOYSA-N
XLogP2.25
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 121596701
N-({1-[(1r,2r,4s)-Bicyclo[2.2.1]hept-2-Yl]-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridin-2-Yl}methyl)methanesulfonamide
CID 66557868
2-(pyridin-2-yl)-1H-imidazo(4,5-c)pyridine
CID 947740
n-(2-(1h-Indol-3-yl)ethyl)-9-isopropyl-2-(5-methylpyridin-3-yl)-9h-purin-6-amine
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CID 162368309
Puquitinib mesylate dihydrate
CID 135391000
N-[5-[3-[2-(Cyclopropylmethylamino)pyrimidin-4-yl]-7-[(dimethylamino)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl]-2-fluorophenyl]methanesulfonamide
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4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyridine
CID 11011717
N-{5-[(1-Cycloheptyl-1h-Pyrazolo[3,4-D]pyrimidin-6-Yl)amino]pyridin-2-Yl}methanesulfonamide
CID 53308640
1-[4-Methyl-1-(Methylsulfonyl)piperidin-4-Yl]-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973424
1-(1-Benzylpiperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973425
2-Methyl-1-(Piperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 57339437

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]azepan-3-amine?
The IUPAC name of 1-methylsulfonyl-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]azepan-3-amine (CID 50996583) is 1-methylsulfonyl-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]azepan-3-amine.
What is the SMILES notation for 1-methylsulfonyl-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]azepan-3-amine?
The canonical SMILES for 1-methylsulfonyl-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]azepan-3-amine is CS(=O)(=O)N1CCCCC(Nc2ncccc2-c2cnc3[nH]ccc3n2)C1.
What is the InChIKey of 1-methylsulfonyl-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]azepan-3-amine?
The InChIKey is XNDQNBFQNOZWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-27(25,26)24-10-3-2-5-13(12-24)22-17-14(6-4-8-19-17)16-11-21-18-15(23-16)7-9-20-18/h4,6-9,11,13H,2-3,5,10,12H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 1-methylsulfonyl-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]azepan-3-amine?
1-methylsulfonyl-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]azepan-3-amine has a molecular weight of 386.48 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]azepan-3-amine is sourced from PubChem (CID 50996583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).