[2-[[(5R)-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-methylbutyl] 2,2,2-trifluoroacetate

C25H29F3N6O4S — CID 123611457

IUPAC[2-[[(5R)-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-methylbutyl] 2,2,2-trifluoroacetate
SMILESCC(C)C(COC(=O)C(F)(F)F)Nc1nc(N2CCC(c3cc(-c4ccco4)n[nH]3)CC2)nc2c1[S@](=O)CC2
InChIInChI=1S/C25H29F3N6O4S/c1-14(2)19(13-38-23(35)25(26,27)28)29-22-21-16(7-11-39(21)36)30-24(31-22)34-8-5-15(6-9-34)17-12-18(33-32-17)20-4-3-10-37-20/h3-4,10,12,14-15,19H,5-9,11,13H2,1-2H3,(H,32,33)(H,29,30,31)/t19?,39-/m1/s1
InChIKeyUNOAAHZGBDHREW-VRWBVLEOSA-N
MW566.61 g/mol
LogP4.05
Rot. Bonds8

About [2-[[(5R)-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-methylbutyl] 2,2,2-trifluoroacetate

[2-[[(5R)-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-methylbutyl] 2,2,2-trifluoroacetate (PubChem CID 123611457) has the molecular formula C25H29F3N6O4S and a molecular weight of 566.61 g/mol. Its IUPAC name is [2-[[(5R)-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-methylbutyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[[(5R)-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-methylbutyl] 2,2,2-trifluoroacetate
PubChem CID123611457
Molecular FormulaC25H29F3N6O4S
Molecular Weight566.61 g/mol
Exact Mass566.19
IUPAC Name[2-[[(5R)-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-methylbutyl] 2,2,2-trifluoroacetate
SMILESCC(C)C(COC(=O)C(F)(F)F)Nc1nc(N2CCC(c3cc(-c4ccco4)n[nH]3)CC2)nc2c1[S@](=O)CC2
InChIInChI=1S/C25H29F3N6O4S/c1-14(2)19(13-38-23(35)25(26,27)28)29-22-21-16(7-11-39(21)36)30-24(31-22)34-8-5-15(6-9-34)17-12-18(33-32-17)20-4-3-10-37-20/h3-4,10,12,14-15,19H,5-9,11,13H2,1-2H3,(H,32,33)(H,29,30,31)/t19?,39-/m1/s1
InChIKeyUNOAAHZGBDHREW-VRWBVLEOSA-N
XLogP4.05
TPSA126.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[[(5R)-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-methylbutyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(5R)-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-methylbutyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[[(5R)-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-methylbutyl] 2,2,2-trifluoroacetate (CID 123611457) is [2-[[(5R)-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-methylbutyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[[(5R)-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-methylbutyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[[(5R)-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-methylbutyl] 2,2,2-trifluoroacetate is CC(C)C(COC(=O)C(F)(F)F)Nc1nc(N2CCC(c3cc(-c4ccco4)n[nH]3)CC2)nc2c1[S@](=O)CC2.
What is the InChIKey of [2-[[(5R)-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-methylbutyl] 2,2,2-trifluoroacetate?
The InChIKey is UNOAAHZGBDHREW-VRWBVLEOSA-N. The full InChI is InChI=1S/C25H29F3N6O4S/c1-14(2)19(13-38-23(35)25(26,27)28)29-22-21-16(7-11-39(21)36)30-24(31-22)34-8-5-15(6-9-34)17-12-18(33-32-17)20-4-3-10-37-20/h3-4,10,12,14-15,19H,5-9,11,13H2,1-2H3,(H,32,33)(H,29,30,31)/t19?,39-/m1/s1.
What are the key properties of [2-[[(5R)-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-methylbutyl] 2,2,2-trifluoroacetate?
[2-[[(5R)-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-methylbutyl] 2,2,2-trifluoroacetate has a molecular weight of 566.61 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5R)-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-methylbutyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 123611457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).