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

C29H35F2N7O3S — CID 158479559

IUPAC5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine
SMILESCCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CCOC)CC4)ncc32)c1F
InChIInChI=1S/C29H35F2N7O3S/c1-4-13-42(39,40)18-20-5-6-24(30)28(26(20)31)38-17-23(21-14-32-19-33-15-21)27-25(38)16-34-29(35-27)36(2)22-7-9-37(10-8-22)11-12-41-3/h5-6,14-17,19,22H,4,7-13,18H2,1-3H3
InChIKeyMNHWPQMZUYSXNV-UHFFFAOYSA-N
MW599.71 g/mol
LogP4.03
Rot. Bonds11

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

5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 158479559) has the molecular formula C29H35F2N7O3S and a molecular weight of 599.71 g/mol. Its IUPAC name is 5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID158479559
Molecular FormulaC29H35F2N7O3S
Molecular Weight599.71 g/mol
Exact Mass599.25
IUPAC Name5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine
SMILESCCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CCOC)CC4)ncc32)c1F
InChIInChI=1S/C29H35F2N7O3S/c1-4-13-42(39,40)18-20-5-6-24(30)28(26(20)31)38-17-23(21-14-32-19-33-15-21)27-25(38)16-34-29(35-27)36(2)22-7-9-37(10-8-22)11-12-41-3/h5-6,14-17,19,22H,4,7-13,18H2,1-3H3
InChIKeyMNHWPQMZUYSXNV-UHFFFAOYSA-N
XLogP4.03
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.71
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine (CID 158479559) is 5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine is CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CCOC)CC4)ncc32)c1F.
What is the InChIKey of 5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is MNHWPQMZUYSXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N7O3S/c1-4-13-42(39,40)18-20-5-6-24(30)28(26(20)31)38-17-23(21-14-32-19-33-15-21)27-25(38)16-34-29(35-27)36(2)22-7-9-37(10-8-22)11-12-41-3/h5-6,14-17,19,22H,4,7-13,18H2,1-3H3.
What are the key properties of 5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine?
5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-N-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 599.71 g/mol, XLogP of 4.03, 11 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-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 158479559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).