N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(3-methylpyrazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine

C20H19F2N7O2S — CID 157373823

IUPACN-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(3-methylpyrazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
SMILESCCCS(=O)(=O)Cc1ccc(F)c(Nc2ncnc3cnc(-n4ccc(C)n4)nc23)c1F
InChIInChI=1S/C20H19F2N7O2S/c1-3-8-32(30,31)10-13-4-5-14(21)17(16(13)22)26-19-18-15(24-11-25-19)9-23-20(27-18)29-7-6-12(2)28-29/h4-7,9,11H,3,8,10H2,1-2H3,(H,24,25,26)
InChIKeyBKBSIHXUCAOMIU-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.26
Rot. Bonds7

About N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(3-methylpyrazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine

N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(3-methylpyrazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 157373823) has the molecular formula C20H19F2N7O2S and a molecular weight of 459.48 g/mol. Its IUPAC name is N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(3-methylpyrazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(3-methylpyrazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID157373823
Molecular FormulaC20H19F2N7O2S
Molecular Weight459.48 g/mol
Exact Mass459.13
IUPAC NameN-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(3-methylpyrazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
SMILESCCCS(=O)(=O)Cc1ccc(F)c(Nc2ncnc3cnc(-n4ccc(C)n4)nc23)c1F
InChIInChI=1S/C20H19F2N7O2S/c1-3-8-32(30,31)10-13-4-5-14(21)17(16(13)22)26-19-18-15(24-11-25-19)9-23-20(27-18)29-7-6-12(2)28-29/h4-7,9,11H,3,8,10H2,1-2H3,(H,24,25,26)
InChIKeyBKBSIHXUCAOMIU-UHFFFAOYSA-N
XLogP3.26
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(E)-2-[3-methyl-7-(trifluoromethyl)quinoxalin-2-yl]ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 46174637
[1-(3-Fluoro-benzyl)-1H-indazol-5-yl]-{5-[4-(2-methanesulfonyl-ethylamino)-piperidin-1-ylmethyl]-pyrrolo[2,1-f][1,2,4]triazin-4-yl}-amine
CID 22390541
6-(3-methylsulfonylphenyl)-N2-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-N4-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 45107836
N-(7-fluoroquinolin-8-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CID 76315875
N-(7-fluoroquinolin-8-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
CID 76334040
US10058550, Example 791.0
CID 122701751
(3S)-3-[2-fluoro-5-[(5-fluoro-3-isocyano-1,7-naphthyridin-8-yl)amino]phenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 134822683
2-((8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl)amino)-5,6-dihydro-4H,8H-pyrazolo[1,5-c][1,3]thiazepine 7,7-dioxide
CID 135342642
US10544143, Example 582
CID 138687140
8-N-(4-chloro-1-methylpyrazol-3-yl)-6-(difluoromethyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 169076007
(E)-N1-(pyridin-3-ylmethylene)-3-(m-tolylsulfonyl)-1H-pyrrolo[2,3-b]quinoxaline-1,2-diamine
CID 6890691
N-[3-(3-pyrimidin-5-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]methanesulfonamide
CID 90670295

Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(3-methylpyrazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(3-methylpyrazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine (CID 157373823) is N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(3-methylpyrazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(3-methylpyrazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(3-methylpyrazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine is CCCS(=O)(=O)Cc1ccc(F)c(Nc2ncnc3cnc(-n4ccc(C)n4)nc23)c1F.
What is the InChIKey of N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(3-methylpyrazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is BKBSIHXUCAOMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N7O2S/c1-3-8-32(30,31)10-13-4-5-14(21)17(16(13)22)26-19-18-15(24-11-25-19)9-23-20(27-18)29-7-6-12(2)28-29/h4-7,9,11H,3,8,10H2,1-2H3,(H,24,25,26).
What are the key properties of N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(3-methylpyrazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine?
N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(3-methylpyrazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 459.48 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(3-methylpyrazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 157373823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).