1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione

About 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione

1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 146217445) has the molecular formula C26H28FN5O6S and a molecular weight of 557.60 g/mol. Its IUPAC name is 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name	1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID	146217445
Molecular Formula	C26H28FN5O6S
Molecular Weight	557.60 g/mol
Exact Mass	557.17
IUPAC Name	1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
SMILES	COCCOC(Cn1c(=O)n([C@H]2CCNC2=O)c(=O)c2c(C)c(-n3cccn3)sc21)c1cc(F)ccc1OC
InChI	InChI=1S/C26H28FN5O6S/c1-15-21-23(34)32(18-7-9-28-22(18)33)26(35)30(25(21)39-24(15)31-10-4-8-29-31)14-20(38-12-11-36-2)17-13-16(27)5-6-19(17)37-3/h4-6,8,10,13,18,20H,7,9,11-12,14H2,1-3H3,(H,28,33)/t18-,20?/m0/s1
InChIKey	LMDKFGRXMIDKKL-LROBGIAVSA-N
XLogP	2.33
TPSA	118.61 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione (CID 146217445) is 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is COCCOC(Cn1c(=O)n([C@H]2CCNC2=O)c(=O)c2c(C)c(-n3cccn3)sc21)c1cc(F)ccc1OC.

What is the InChIKey of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is LMDKFGRXMIDKKL-LROBGIAVSA-N. The full InChI is InChI=1S/C26H28FN5O6S/c1-15-21-23(34)32(18-7-9-28-22(18)33)26(35)30(25(21)39-24(15)31-10-4-8-29-31)14-20(38-12-11-36-2)17-13-16(27)5-6-19(17)37-3/h4-6,8,10,13,18,20H,7,9,11-12,14H2,1-3H3,(H,28,33)/t18-,20?/m0/s1.

What are the key properties of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione?

1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 557.60 g/mol, XLogP of 2.33, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3S)-2-oxopyrrolidin-3-yl]-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 146217445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).