1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione

C31H38FN5O5S — CID 129165229

IUPAC1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)N2CCCCC2)c(=O)c2c(C)c(-n3cccn3)sc21)OC(C)C
InChIInChI=1S/C31H38FN5O5S/c1-19(2)42-24(22-17-21(32)11-12-23(22)41-6)18-35-28-25(20(3)27(43-28)36-16-10-13-33-36)26(38)37(30(35)40)31(4,5)29(39)34-14-8-7-9-15-34/h10-13,16-17,19,24H,7-9,14-15,18H2,1-6H3/t24-/m0/s1
InChIKeyANSNJMZZLOBVGH-DEOSSOPVSA-N
MW611.74 g/mol
LogP4.78
Rot. Bonds9

About 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129165229) has the molecular formula C31H38FN5O5S and a molecular weight of 611.74 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129165229
Molecular FormulaC31H38FN5O5S
Molecular Weight611.74 g/mol
Exact Mass611.26
IUPAC Name1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)N2CCCCC2)c(=O)c2c(C)c(-n3cccn3)sc21)OC(C)C
InChIInChI=1S/C31H38FN5O5S/c1-19(2)42-24(22-17-21(32)11-12-23(22)41-6)18-35-28-25(20(3)27(43-28)36-16-10-13-33-36)26(38)37(30(35)40)31(4,5)29(39)34-14-8-7-9-15-34/h10-13,16-17,19,24H,7-9,14-15,18H2,1-6H3/t24-/m0/s1
InChIKeyANSNJMZZLOBVGH-DEOSSOPVSA-N
XLogP4.78
TPSA100.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.74
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (CID 129165229) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)N2CCCCC2)c(=O)c2c(C)c(-n3cccn3)sc21)OC(C)C.
What is the InChIKey of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is ANSNJMZZLOBVGH-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H38FN5O5S/c1-19(2)42-24(22-17-21(32)11-12-23(22)41-6)18-35-28-25(20(3)27(43-28)36-16-10-13-33-36)26(38)37(30(35)40)31(4,5)29(39)34-14-8-7-9-15-34/h10-13,16-17,19,24H,7-9,14-15,18H2,1-6H3/t24-/m0/s1.
What are the key properties of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?
1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 611.74 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-(2-methyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129165229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).