3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione

C26H26ClFN4O3S — CID 138610225

About 3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione

3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione (PubChem CID 138610225) has the molecular formula C26H26ClFN4O3S and a molecular weight of 529.04 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione
• PubChem CID: 138610225
• Molecular Formula: C26H26ClFN4O3S
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.14
• IUPAC Name: 3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione
• SMILES: CCN1C[C@H](F)[C@H](Oc2c(C)cc(Cl)cc2-c2ccnc3cc(Cn4c(=O)ccn(C)c4=O)sc23)C1
• InChI: InChI=1S/C26H26ClFN4O3S/c1-4-31-13-20(28)22(14-31)35-24-15(2)9-16(27)10-19(24)18-5-7-29-21-11-17(36-25(18)21)12-32-23(33)6-8-30(3)26(32)34/h5-11,20,22H,4,12-14H2,1-3H3/t20-,22+/m0/s1
• InChIKey: LAAZGWIMNSBIQV-RBBKRZOGSA-N
• XLogP: 4.25
• TPSA: 69.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione?

The IUPAC name of 3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione (CID 138610225) is 3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione.

What is the SMILES notation for 3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione?

The canonical SMILES for 3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione is CCN1C[C@H](F)[C@H](Oc2c(C)cc(Cl)cc2-c2ccnc3cc(Cn4c(=O)ccn(C)c4=O)sc23)C1.

What is the InChIKey of 3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione?

The InChIKey is LAAZGWIMNSBIQV-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H26ClFN4O3S/c1-4-31-13-20(28)22(14-31)35-24-15(2)9-16(27)10-19(24)18-5-7-29-21-11-17(36-25(18)21)12-32-23(33)6-8-30(3)26(32)34/h5-11,20,22H,4,12-14H2,1-3H3/t20-,22+/m0/s1.

What are the key properties of 3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione?

3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 529.04 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[5-chloro-2-[(3R,4S)-1-ethyl-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 138610225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).