5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-methyl-N-[1-(oxetan-3-yl)piperidin-4-yl]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine

C29H33F2N7O3S — CID 159581940

IUPAC5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-methyl-N-[1-(oxetan-3-yl)piperidin-4-yl]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine
SMILESCCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C5COC5)CC4)ncc32)c1F
InChIInChI=1S/C29H33F2N7O3S/c1-3-10-42(39,40)17-19-4-5-24(30)28(26(19)31)38-14-23(20-11-32-18-33-12-20)27-25(38)13-34-29(35-27)36(2)21-6-8-37(9-7-21)22-15-41-16-22/h4-5,11-14,18,21-22H,3,6-10,15-17H2,1-2H3
InChIKeyMJCYLIIIEFPJIE-UHFFFAOYSA-N
MW597.69 g/mol
LogP3.78
Rot. Bonds9

About 5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-methyl-N-[1-(oxetan-3-yl)piperidin-4-yl]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine

5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-methyl-N-[1-(oxetan-3-yl)piperidin-4-yl]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 159581940) has the molecular formula C29H33F2N7O3S and a molecular weight of 597.69 g/mol. Its IUPAC name is 5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-methyl-N-[1-(oxetan-3-yl)piperidin-4-yl]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-methyl-N-[1-(oxetan-3-yl)piperidin-4-yl]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID159581940
Molecular FormulaC29H33F2N7O3S
Molecular Weight597.69 g/mol
Exact Mass597.23
IUPAC Name5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-methyl-N-[1-(oxetan-3-yl)piperidin-4-yl]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine
SMILESCCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C5COC5)CC4)ncc32)c1F
InChIInChI=1S/C29H33F2N7O3S/c1-3-10-42(39,40)17-19-4-5-24(30)28(26(19)31)38-14-23(20-11-32-18-33-12-20)27-25(38)13-34-29(35-27)36(2)21-6-8-37(9-7-21)22-15-41-16-22/h4-5,11-14,18,21-22H,3,6-10,15-17H2,1-2H3
InChIKeyMJCYLIIIEFPJIE-UHFFFAOYSA-N
XLogP3.78
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.69
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-methyl-N-[1-(oxetan-3-yl)piperidin-4-yl]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine with MolForge

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N-[2,4-difluoro-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-5-yl]phenyl]propane-1-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-methyl-N-[1-(oxetan-3-yl)piperidin-4-yl]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-methyl-N-[1-(oxetan-3-yl)piperidin-4-yl]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine (CID 159581940) is 5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-methyl-N-[1-(oxetan-3-yl)piperidin-4-yl]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-methyl-N-[1-(oxetan-3-yl)piperidin-4-yl]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-methyl-N-[1-(oxetan-3-yl)piperidin-4-yl]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine is CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C5COC5)CC4)ncc32)c1F.
What is the InChIKey of 5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-methyl-N-[1-(oxetan-3-yl)piperidin-4-yl]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is MJCYLIIIEFPJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O3S/c1-3-10-42(39,40)17-19-4-5-24(30)28(26(19)31)38-14-23(20-11-32-18-33-12-20)27-25(38)13-34-29(35-27)36(2)21-6-8-37(9-7-21)22-15-41-16-22/h4-5,11-14,18,21-22H,3,6-10,15-17H2,1-2H3.
What are the key properties of 5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-methyl-N-[1-(oxetan-3-yl)piperidin-4-yl]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine?
5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-methyl-N-[1-(oxetan-3-yl)piperidin-4-yl]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 597.69 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-methyl-N-[1-(oxetan-3-yl)piperidin-4-yl]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 159581940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).