2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide

C28H32FN5O6S — CID 129165190

IUPAC2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(N)=O)c(=O)c2c(C)c(-n3cccn3)sc21)OC1CCOCC1
InChIInChI=1S/C28H32FN5O6S/c1-16-22-23(35)34(28(2,3)26(30)36)27(37)32(25(22)41-24(16)33-11-5-10-31-33)15-21(40-18-8-12-39-13-9-18)19-14-17(29)6-7-20(19)38-4/h5-7,10-11,14,18,21H,8-9,12-13,15H2,1-4H3,(H2,30,36)/t21-/m0/s1
InChIKeyAVKCYWCXZVHYCM-NRFANRHFSA-N
MW585.66 g/mol
LogP3.02
Rot. Bonds9

About 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide

2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide (PubChem CID 129165190) has the molecular formula C28H32FN5O6S and a molecular weight of 585.66 g/mol. Its IUPAC name is 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide
PubChem CID129165190
Molecular FormulaC28H32FN5O6S
Molecular Weight585.66 g/mol
Exact Mass585.21
IUPAC Name2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(N)=O)c(=O)c2c(C)c(-n3cccn3)sc21)OC1CCOCC1
InChIInChI=1S/C28H32FN5O6S/c1-16-22-23(35)34(28(2,3)26(30)36)27(37)32(25(22)41-24(16)33-11-5-10-31-33)15-21(40-18-8-12-39-13-9-18)19-14-17(29)6-7-20(19)38-4/h5-7,10-11,14,18,21H,8-9,12-13,15H2,1-4H3,(H2,30,36)/t21-/m0/s1
InChIKeyAVKCYWCXZVHYCM-NRFANRHFSA-N
XLogP3.02
TPSA132.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?
The IUPAC name of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide (CID 129165190) is 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?
The canonical SMILES for 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide is COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(N)=O)c(=O)c2c(C)c(-n3cccn3)sc21)OC1CCOCC1.
What is the InChIKey of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?
The InChIKey is AVKCYWCXZVHYCM-NRFANRHFSA-N. The full InChI is InChI=1S/C28H32FN5O6S/c1-16-22-23(35)34(28(2,3)26(30)36)27(37)32(25(22)41-24(16)33-11-5-10-31-33)15-21(40-18-8-12-39-13-9-18)19-14-17(29)6-7-20(19)38-4/h5-7,10-11,14,18,21H,8-9,12-13,15H2,1-4H3,(H2,30,36)/t21-/m0/s1.
What are the key properties of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?
2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide has a molecular weight of 585.66 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide is sourced from PubChem (CID 129165190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).