2,2,2-trifluoro-1-[6-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C27H32F3N5O4S — CID 88893073

IUPAC2,2,2-trifluoro-1-[6-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(N1CCc2cc(OC3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)ccc2C1)C(F)(F)F
InChIInChI=1S/C27H32F3N5O4S/c28-27(29,30)25(36)35-9-3-17-15-21(2-1-18(17)16-35)39-20-4-10-34(11-5-20)26-32-22-8-14-40(37)23(22)24(33-26)31-19-6-12-38-13-7-19/h1-2,15,19-20H,3-14,16H2,(H,31,32,33)
InChIKeyBTUKRMYTAWZTRA-UHFFFAOYSA-N
MW579.65 g/mol
LogP3.23
Rot. Bonds5

About 2,2,2-trifluoro-1-[6-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2,2,2-trifluoro-1-[6-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 88893073) has the molecular formula C27H32F3N5O4S and a molecular weight of 579.65 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[6-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[6-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID88893073
Molecular FormulaC27H32F3N5O4S
Molecular Weight579.65 g/mol
Exact Mass579.21
IUPAC Name2,2,2-trifluoro-1-[6-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(N1CCc2cc(OC3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)ccc2C1)C(F)(F)F
InChIInChI=1S/C27H32F3N5O4S/c28-27(29,30)25(36)35-9-3-17-15-21(2-1-18(17)16-35)39-20-4-10-34(11-5-20)26-32-22-8-14-40(37)23(22)24(33-26)31-19-6-12-38-13-7-19/h1-2,15,19-20H,3-14,16H2,(H,31,32,33)
InChIKeyBTUKRMYTAWZTRA-UHFFFAOYSA-N
XLogP3.23
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,2,2-trifluoro-1-[6-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[6-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[6-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 88893073) is 2,2,2-trifluoro-1-[6-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[6-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[6-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(N1CCc2cc(OC3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)ccc2C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[6-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is BTUKRMYTAWZTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O4S/c28-27(29,30)25(36)35-9-3-17-15-21(2-1-18(17)16-35)39-20-4-10-34(11-5-20)26-32-22-8-14-40(37)23(22)24(33-26)31-19-6-12-38-13-7-19/h1-2,15,19-20H,3-14,16H2,(H,31,32,33).
What are the key properties of 2,2,2-trifluoro-1-[6-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2,2,2-trifluoro-1-[6-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 579.65 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[6-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 88893073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).