(2R)-2-[[2-[3-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

C22H26FN7O2S — CID 25265607

IUPAC(2R)-2-[[2-[3-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(N2CCn3c(nnc3-c3ccc(F)cc3)C2)nc2c1S(=O)CC2
InChIInChI=1S/C22H26FN7O2S/c1-13(2)17(12-31)24-20-19-16(7-10-33(19)32)25-22(26-20)29-8-9-30-18(11-29)27-28-21(30)14-3-5-15(23)6-4-14/h3-6,13,17,31H,7-12H2,1-2H3,(H,24,25,26)/t17-,33?/m0/s1
InChIKeyIDHMQOUUPNFJFJ-PELDHITCSA-N
MW471.56 g/mol
LogP1.99
Rot. Bonds6

About (2R)-2-[[2-[3-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

(2R)-2-[[2-[3-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (PubChem CID 25265607) has the molecular formula C22H26FN7O2S and a molecular weight of 471.56 g/mol. Its IUPAC name is (2R)-2-[[2-[3-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[2-[3-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
PubChem CID25265607
Molecular FormulaC22H26FN7O2S
Molecular Weight471.56 g/mol
Exact Mass471.19
IUPAC Name(2R)-2-[[2-[3-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(N2CCn3c(nnc3-c3ccc(F)cc3)C2)nc2c1S(=O)CC2
InChIInChI=1S/C22H26FN7O2S/c1-13(2)17(12-31)24-20-19-16(7-10-33(19)32)25-22(26-20)29-8-9-30-18(11-29)27-28-21(30)14-3-5-15(23)6-4-14/h3-6,13,17,31H,7-12H2,1-2H3,(H,24,25,26)/t17-,33?/m0/s1
InChIKeyIDHMQOUUPNFJFJ-PELDHITCSA-N
XLogP1.99
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[2-[3-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[3-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2R)-2-[[2-[3-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (CID 25265607) is (2R)-2-[[2-[3-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-2-[[2-[3-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2R)-2-[[2-[3-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is CC(C)[C@H](CO)Nc1nc(N2CCn3c(nnc3-c3ccc(F)cc3)C2)nc2c1S(=O)CC2.
What is the InChIKey of (2R)-2-[[2-[3-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The InChIKey is IDHMQOUUPNFJFJ-PELDHITCSA-N. The full InChI is InChI=1S/C22H26FN7O2S/c1-13(2)17(12-31)24-20-19-16(7-10-33(19)32)25-22(26-20)29-8-9-30-18(11-29)27-28-21(30)14-3-5-15(23)6-4-14/h3-6,13,17,31H,7-12H2,1-2H3,(H,24,25,26)/t17-,33?/m0/s1.
What are the key properties of (2R)-2-[[2-[3-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
(2R)-2-[[2-[3-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol has a molecular weight of 471.56 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[3-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 25265607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).