(2R)-2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;2,2,2-trifluoroacetic acid

C25H31F3N6O5S — CID 66863587

IUPAC(2R)-2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](CO)Nc1nc(N2CCC(c3cc(-c4ccco4)n[nH]3)CC2)nc2c1S(=O)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N6O3S.C2HF3O2/c1-14(2)19(13-30)24-22-21-16(7-11-33(21)31)25-23(26-22)29-8-5-15(6-9-29)17-12-18(28-27-17)20-4-3-10-32-20;3-2(4,5)1(6)7/h3-4,10,12,14-15,19,30H,5-9,11,13H2,1-2H3,(H,27,28)(H,24,25,26);(H,6,7)/t19-,33?;/m0./s1
InChIKeyUBJBAPYUJUFTIF-VQKVFRDWSA-N
MW584.62 g/mol
LogP3.57
Rot. Bonds7

About (2R)-2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;2,2,2-trifluoroacetic acid

(2R)-2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 66863587) has the molecular formula C25H31F3N6O5S and a molecular weight of 584.62 g/mol. Its IUPAC name is (2R)-2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;2,2,2-trifluoroacetic acid
PubChem CID66863587
Molecular FormulaC25H31F3N6O5S
Molecular Weight584.62 g/mol
Exact Mass584.20
IUPAC Name(2R)-2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](CO)Nc1nc(N2CCC(c3cc(-c4ccco4)n[nH]3)CC2)nc2c1S(=O)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N6O3S.C2HF3O2/c1-14(2)19(13-30)24-22-21-16(7-11-33(21)31)25-23(26-22)29-8-5-15(6-9-29)17-12-18(28-27-17)20-4-3-10-32-20;3-2(4,5)1(6)7/h3-4,10,12,14-15,19,30H,5-9,11,13H2,1-2H3,(H,27,28)(H,24,25,26);(H,6,7)/t19-,33?;/m0./s1
InChIKeyUBJBAPYUJUFTIF-VQKVFRDWSA-N
XLogP3.57
TPSA157.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.62
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;2,2,2-trifluoroacetic acid (CID 66863587) is (2R)-2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;2,2,2-trifluoroacetic acid is CC(C)[C@H](CO)Nc1nc(N2CCC(c3cc(-c4ccco4)n[nH]3)CC2)nc2c1S(=O)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;2,2,2-trifluoroacetic acid?
The InChIKey is UBJBAPYUJUFTIF-VQKVFRDWSA-N. The full InChI is InChI=1S/C23H30N6O3S.C2HF3O2/c1-14(2)19(13-30)24-22-21-16(7-11-33(21)31)25-23(26-22)29-8-5-15(6-9-29)17-12-18(28-27-17)20-4-3-10-32-20;3-2(4,5)1(6)7/h3-4,10,12,14-15,19,30H,5-9,11,13H2,1-2H3,(H,27,28)(H,24,25,26);(H,6,7)/t19-,33?;/m0./s1.
What are the key properties of (2R)-2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;2,2,2-trifluoroacetic acid?
(2R)-2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 584.62 g/mol, XLogP of 3.57, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66863587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).