5-amino-3-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one

C24H25F2N9O3S — CID 146467997

IUPAC5-amino-3-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCn1c(=O)n(CCN2CCN(c3cc([S@](C)=O)c(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIInChI=1S/C24H25F2N9O3S/c1-31-19-21(29-23(27)35-22(19)28-20(30-35)17-4-3-11-38-17)34(24(31)36)10-7-32-5-8-33(9-6-32)16-13-18(39(2)37)15(26)12-14(16)25/h3-4,11-13H,5-10H2,1-2H3,(H2,27,29)/t39-/m0/s1
InChIKeyZEMDKTJEVCQOSZ-KDXMTYKHSA-N
MW557.59 g/mol
LogP1.46
Rot. Bonds6

About 5-amino-3-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one

5-amino-3-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (PubChem CID 146467997) has the molecular formula C24H25F2N9O3S and a molecular weight of 557.59 g/mol. Its IUPAC name is 5-amino-3-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one.

Molecular Properties

Compound Name5-amino-3-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
PubChem CID146467997
Molecular FormulaC24H25F2N9O3S
Molecular Weight557.59 g/mol
Exact Mass557.18
IUPAC Name5-amino-3-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCn1c(=O)n(CCN2CCN(c3cc([S@](C)=O)c(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIInChI=1S/C24H25F2N9O3S/c1-31-19-21(29-23(27)35-22(19)28-20(30-35)17-4-3-11-38-17)34(24(31)36)10-7-32-5-8-33(9-6-32)16-13-18(39(2)37)15(26)12-14(16)25/h3-4,11-13H,5-10H2,1-2H3,(H2,27,29)/t39-/m0/s1
InChIKeyZEMDKTJEVCQOSZ-KDXMTYKHSA-N
XLogP1.46
TPSA132.72 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 5-amino-3-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The IUPAC name of 5-amino-3-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (CID 146467997) is 5-amino-3-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one.
What is the SMILES notation for 5-amino-3-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The canonical SMILES for 5-amino-3-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is Cn1c(=O)n(CCN2CCN(c3cc([S@](C)=O)c(F)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21.
What is the InChIKey of 5-amino-3-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The InChIKey is ZEMDKTJEVCQOSZ-KDXMTYKHSA-N. The full InChI is InChI=1S/C24H25F2N9O3S/c1-31-19-21(29-23(27)35-22(19)28-20(30-35)17-4-3-11-38-17)34(24(31)36)10-7-32-5-8-33(9-6-32)16-13-18(39(2)37)15(26)12-14(16)25/h3-4,11-13H,5-10H2,1-2H3,(H2,27,29)/t39-/m0/s1.
What are the key properties of 5-amino-3-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
5-amino-3-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one has a molecular weight of 557.59 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is sourced from PubChem (CID 146467997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).