3-[(2R)-butan-2-yl]-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

C23H28FN5O2S — CID 95182633

About 3-[(2R)-butan-2-yl]-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

3-[(2R)-butan-2-yl]-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 95182633) has the molecular formula C23H28FN5O2S and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-[(2R)-butan-2-yl]-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(2R)-butan-2-yl]-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
• PubChem CID: 95182633
• Molecular Formula: C23H28FN5O2S
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.19
• IUPAC Name: 3-[(2R)-butan-2-yl]-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
• SMILES: CC[C@@H](C)n1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2cc(C)[nH]c2c1=O
• InChI: InChI=1S/C23H28FN5O2S/c1-4-16(3)29-22(31)21-19(13-15(2)25-21)26-23(29)32-14-20(30)28-11-9-27(10-12-28)18-7-5-17(24)6-8-18/h5-8,13,16,25H,4,9-12,14H2,1-3H3/t16-/m1/s1
• InChIKey: NGFTUSGUTDGADQ-MRXNPFEDSA-N
• XLogP: 3.58
• TPSA: 74.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-butan-2-yl]-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?

The IUPAC name of 3-[(2R)-butan-2-yl]-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 95182633) is 3-[(2R)-butan-2-yl]-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 3-[(2R)-butan-2-yl]-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?

The canonical SMILES for 3-[(2R)-butan-2-yl]-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is CC[C@@H](C)n1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2cc(C)[nH]c2c1=O.

What is the InChIKey of 3-[(2R)-butan-2-yl]-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?

The InChIKey is NGFTUSGUTDGADQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28FN5O2S/c1-4-16(3)29-22(31)21-19(13-15(2)25-21)26-23(29)32-14-20(30)28-11-9-27(10-12-28)18-7-5-17(24)6-8-18/h5-8,13,16,25H,4,9-12,14H2,1-3H3/t16-/m1/s1.

What are the key properties of 3-[(2R)-butan-2-yl]-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?

3-[(2R)-butan-2-yl]-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 457.58 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-butan-2-yl]-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 95182633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).