1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-amine

C30H35F3N6O3S — CID 158527200

IUPAC1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-amine
SMILESCCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CCOC)CC4)c(F)cc32)c1F
InChIInChI=1S/C30H35F3N6O3S/c1-4-13-43(40,41)18-20-5-6-24(31)29(27(20)33)39-17-23(21-15-34-19-35-16-21)28-26(39)14-25(32)30(36-28)37(2)22-7-9-38(10-8-22)11-12-42-3/h5-6,14-17,19,22H,4,7-13,18H2,1-3H3
InChIKeyXFXLWHPVMSGREX-UHFFFAOYSA-N
MW616.71 g/mol
LogP4.77
Rot. Bonds11

About 1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-amine

1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-amine (PubChem CID 158527200) has the molecular formula C30H35F3N6O3S and a molecular weight of 616.71 g/mol. Its IUPAC name is 1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-amine.

Molecular Properties

Compound Name1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-amine
PubChem CID158527200
Molecular FormulaC30H35F3N6O3S
Molecular Weight616.71 g/mol
Exact Mass616.24
IUPAC Name1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-amine
SMILESCCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CCOC)CC4)c(F)cc32)c1F
InChIInChI=1S/C30H35F3N6O3S/c1-4-13-43(40,41)18-20-5-6-24(31)29(27(20)33)39-17-23(21-15-34-19-35-16-21)28-26(39)14-25(32)30(36-28)37(2)22-7-9-38(10-8-22)11-12-42-3/h5-6,14-17,19,22H,4,7-13,18H2,1-3H3
InChIKeyXFXLWHPVMSGREX-UHFFFAOYSA-N
XLogP4.77
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.71
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-amine?
The IUPAC name of 1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-amine (CID 158527200) is 1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-amine.
What is the SMILES notation for 1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-amine?
The canonical SMILES for 1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-amine is CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CCOC)CC4)c(F)cc32)c1F.
What is the InChIKey of 1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-amine?
The InChIKey is XFXLWHPVMSGREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O3S/c1-4-13-43(40,41)18-20-5-6-24(31)29(27(20)33)39-17-23(21-15-34-19-35-16-21)28-26(39)14-25(32)30(36-28)37(2)22-7-9-38(10-8-22)11-12-42-3/h5-6,14-17,19,22H,4,7-13,18H2,1-3H3.
What are the key properties of 1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-amine?
1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-amine has a molecular weight of 616.71 g/mol, XLogP of 4.77, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-fluoro-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-amine is sourced from PubChem (CID 158527200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).