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

C18H16F2N8O2S — CID 157415530

IUPACN-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(1,2,4-triazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
SMILESCCCS(=O)(=O)Cc1ccc(F)c(Nc2ncnc3cnc(-n4cncn4)nc23)c1F
InChIInChI=1S/C18H16F2N8O2S/c1-2-5-31(29,30)7-11-3-4-12(19)15(14(11)20)26-17-16-13(23-9-24-17)6-22-18(27-16)28-10-21-8-25-28/h3-4,6,8-10H,2,5,7H2,1H3,(H,23,24,26)
InChIKeyBOULWNBFWXDVOO-UHFFFAOYSA-N
MW446.44 g/mol
LogP2.35
Rot. Bonds7

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

N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(1,2,4-triazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 157415530) has the molecular formula C18H16F2N8O2S and a molecular weight of 446.44 g/mol. Its IUPAC name is N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(1,2,4-triazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(1,2,4-triazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID157415530
Molecular FormulaC18H16F2N8O2S
Molecular Weight446.44 g/mol
Exact Mass446.11
IUPAC NameN-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(1,2,4-triazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
SMILESCCCS(=O)(=O)Cc1ccc(F)c(Nc2ncnc3cnc(-n4cncn4)nc23)c1F
InChIInChI=1S/C18H16F2N8O2S/c1-2-5-31(29,30)7-11-3-4-12(19)15(14(11)20)26-17-16-13(23-9-24-17)6-22-18(27-16)28-10-21-8-25-28/h3-4,6,8-10H,2,5,7H2,1H3,(H,23,24,26)
InChIKeyBOULWNBFWXDVOO-UHFFFAOYSA-N
XLogP2.35
TPSA128.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]propane-2-sulfonamide
CID 57344791
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)propan-1-sulfonamide
CID 57344795
8-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 73670320
8-[3-[(3R,6R)-5-amino-6-fluoro-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridine-3-carbonitrile
CID 117870365
US9732088, Example 15
CID 118568265
US10071998, Example 8
CID 122435132
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
4-[[[6-[4-(1,2,4-Triazol-1-yl)phenyl]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
CID 70681257

Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(1,2,4-triazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(1,2,4-triazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine (CID 157415530) is N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(1,2,4-triazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(1,2,4-triazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(1,2,4-triazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine is CCCS(=O)(=O)Cc1ccc(F)c(Nc2ncnc3cnc(-n4cncn4)nc23)c1F.
What is the InChIKey of N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(1,2,4-triazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is BOULWNBFWXDVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N8O2S/c1-2-5-31(29,30)7-11-3-4-12(19)15(14(11)20)26-17-16-13(23-9-24-17)6-22-18(27-16)28-10-21-8-25-28/h3-4,6,8-10H,2,5,7H2,1H3,(H,23,24,26).
What are the key properties of N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(1,2,4-triazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine?
N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(1,2,4-triazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 446.44 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(1,2,4-triazol-1-yl)pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 157415530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).