2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C25H23ClFN7OS — CID 58154236

IUPAC2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCc1cc(Cc2nnc3n2CCN(c2nc4c(c(Nc5cccc(F)c5)n2)S(=O)CC4)C3)ccc1Cl
InChIInChI=1S/C25H23ClFN7OS/c1-15-11-16(5-6-19(15)26)12-21-31-32-22-14-33(8-9-34(21)22)25-29-20-7-10-36(35)23(20)24(30-25)28-18-4-2-3-17(27)13-18/h2-6,11,13H,7-10,12,14H2,1H3,(H,28,29,30)
InChIKeyNHCGYEVTLDUEPV-UHFFFAOYSA-N
MW524.03 g/mol
LogP4.19
Rot. Bonds5

About 2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 58154236) has the molecular formula C25H23ClFN7OS and a molecular weight of 524.03 g/mol. Its IUPAC name is 2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID58154236
Molecular FormulaC25H23ClFN7OS
Molecular Weight524.03 g/mol
Exact Mass523.14
IUPAC Name2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCc1cc(Cc2nnc3n2CCN(c2nc4c(c(Nc5cccc(F)c5)n2)S(=O)CC4)C3)ccc1Cl
InChIInChI=1S/C25H23ClFN7OS/c1-15-11-16(5-6-19(15)26)12-21-31-32-22-14-33(8-9-34(21)22)25-29-20-7-10-36(35)23(20)24(30-25)28-18-4-2-3-17(27)13-18/h2-6,11,13H,7-10,12,14H2,1H3,(H,28,29,30)
InChIKeyNHCGYEVTLDUEPV-UHFFFAOYSA-N
XLogP4.19
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.03
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 58154236) is 2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is Cc1cc(Cc2nnc3n2CCN(c2nc4c(c(Nc5cccc(F)c5)n2)S(=O)CC4)C3)ccc1Cl.
What is the InChIKey of 2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is NHCGYEVTLDUEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN7OS/c1-15-11-16(5-6-19(15)26)12-21-31-32-22-14-33(8-9-34(21)22)25-29-20-7-10-36(35)23(20)24(30-25)28-18-4-2-3-17(27)13-18/h2-6,11,13H,7-10,12,14H2,1H3,(H,28,29,30).
What are the key properties of 2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 524.03 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chloro-3-methylphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 58154236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).