N,N-dimethyl-3-[[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-pyridinyl]oxy]propan-1-amine

C25H29N5O3S — CID 56592873

IUPACN,N-dimethyl-3-[[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-pyridinyl]oxy]propan-1-amine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4ccc(OCCCN(C)C)nc4)c3n2)cc1
InChIInChI=1S/C25H29N5O3S/c1-17(2)34(31,32)20-9-6-18(7-10-20)22-16-28-25-24(29-22)21(15-27-25)19-8-11-23(26-14-19)33-13-5-12-30(3)4/h6-11,14-17H,5,12-13H2,1-4H3,(H,27,28)
InChIKeyAMXHOYYUFDSIPB-UHFFFAOYSA-N
MW479.61 g/mol
LogP4.20
Rot. Bonds9

About N,N-dimethyl-3-[[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-pyridinyl]oxy]propan-1-amine

N,N-dimethyl-3-[[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-pyridinyl]oxy]propan-1-amine (PubChem CID 56592873) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is N,N-dimethyl-3-[[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-pyridinyl]oxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-pyridinyl]oxy]propan-1-amine
PubChem CID56592873
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC NameN,N-dimethyl-3-[[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-pyridinyl]oxy]propan-1-amine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4ccc(OCCCN(C)C)nc4)c3n2)cc1
InChIInChI=1S/C25H29N5O3S/c1-17(2)34(31,32)20-9-6-18(7-10-20)22-16-28-25-24(29-22)21(15-27-25)19-8-11-23(26-14-19)33-13-5-12-30(3)4/h6-11,14-17H,5,12-13H2,1-4H3,(H,27,28)
InChIKeyAMXHOYYUFDSIPB-UHFFFAOYSA-N
XLogP4.20
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-pyridinyl]oxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-pyridinyl]oxy]propan-1-amine (CID 56592873) is N,N-dimethyl-3-[[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-pyridinyl]oxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-pyridinyl]oxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-pyridinyl]oxy]propan-1-amine is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4ccc(OCCCN(C)C)nc4)c3n2)cc1.
What is the InChIKey of N,N-dimethyl-3-[[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-pyridinyl]oxy]propan-1-amine?
The InChIKey is AMXHOYYUFDSIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-17(2)34(31,32)20-9-6-18(7-10-20)22-16-28-25-24(29-22)21(15-27-25)19-8-11-23(26-14-19)33-13-5-12-30(3)4/h6-11,14-17H,5,12-13H2,1-4H3,(H,27,28).
What are the key properties of N,N-dimethyl-3-[[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-pyridinyl]oxy]propan-1-amine?
N,N-dimethyl-3-[[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-pyridinyl]oxy]propan-1-amine has a molecular weight of 479.61 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-pyridinyl]oxy]propan-1-amine is sourced from PubChem (CID 56592873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).