N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine

C21H25N5O3S — CID 138688414

IUPACN-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine
SMILESCNCc1cc2nc(-c3cc(CS(C)(=O)=O)cc(N4CC5CC(C4)O5)n3)ccc2[nH]1
InChIInChI=1S/C21H25N5O3S/c1-22-9-14-7-20-17(23-14)3-4-18(24-20)19-5-13(12-30(2,27)28)6-21(25-19)26-10-15-8-16(11-26)29-15/h3-7,15-16,22-23H,8-12H2,1-2H3
InChIKeyFYEOCAMEEAZOJH-UHFFFAOYSA-N
MW427.53 g/mol
LogP1.87
Rot. Bonds6

About N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine

N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine (PubChem CID 138688414) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine
PubChem CID138688414
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine
SMILESCNCc1cc2nc(-c3cc(CS(C)(=O)=O)cc(N4CC5CC(C4)O5)n3)ccc2[nH]1
InChIInChI=1S/C21H25N5O3S/c1-22-9-14-7-20-17(23-14)3-4-18(24-20)19-5-13(12-30(2,27)28)6-21(25-19)26-10-15-8-16(11-26)29-15/h3-7,15-16,22-23H,8-12H2,1-2H3
InChIKeyFYEOCAMEEAZOJH-UHFFFAOYSA-N
XLogP1.87
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine?
The IUPAC name of N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine (CID 138688414) is N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine.
What is the SMILES notation for N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine?
The canonical SMILES for N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine is CNCc1cc2nc(-c3cc(CS(C)(=O)=O)cc(N4CC5CC(C4)O5)n3)ccc2[nH]1.
What is the InChIKey of N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine?
The InChIKey is FYEOCAMEEAZOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-22-9-14-7-20-17(23-14)3-4-18(24-20)19-5-13(12-30(2,27)28)6-21(25-19)26-10-15-8-16(11-26)29-15/h3-7,15-16,22-23H,8-12H2,1-2H3.
What are the key properties of N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine?
N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine has a molecular weight of 427.53 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine is sourced from PubChem (CID 138688414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).