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

C24H31N5O3S — CID 95182647

IUPAC3-[(2R)-butan-2-yl]-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC[C@@H](C)n1c(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C24H31N5O3S/c1-5-17(3)29-23(31)22-20(14-16(2)25-22)26-24(29)33-15-21(30)28-12-10-27(11-13-28)18-6-8-19(32-4)9-7-18/h6-9,14,17,25H,5,10-13,15H2,1-4H3/t17-/m1/s1
InChIKeyFCMRYJKRSYYPSP-QGZVFWFLSA-N
MW469.61 g/mol
LogP3.45
Rot. Bonds7

About 3-[(2R)-butan-2-yl]-2-[2-[4-(4-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 95182647) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-[(2R)-butan-2-yl]-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2R)-butan-2-yl]-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID95182647
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name3-[(2R)-butan-2-yl]-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC[C@@H](C)n1c(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C24H31N5O3S/c1-5-17(3)29-23(31)22-20(14-16(2)25-22)26-24(29)33-15-21(30)28-12-10-27(11-13-28)18-6-8-19(32-4)9-7-18/h6-9,14,17,25H,5,10-13,15H2,1-4H3/t17-/m1/s1
InChIKeyFCMRYJKRSYYPSP-QGZVFWFLSA-N
XLogP3.45
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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

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Related Compounds

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
3-butyl-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 50927588
3-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 110278251
2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-tert-butylacetamide
CID 95182652
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 95185306
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-butylacetamide
CID 95182486
2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-cyclohexylacetamide
CID 95182478
N-benzyl-2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95182475
6-methyl-3-(2-methylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 51364065
2-[(3-butan-2-yl-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 50927655
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 95182489
ethyl 1-[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 51363993

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-butan-2-yl]-2-[2-[4-(4-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 95182647) is 3-[(2R)-butan-2-yl]-2-[2-[4-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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(OC)cc3)CC2)nc2cc(C)[nH]c2c1=O.
What is the InChIKey of 3-[(2R)-butan-2-yl]-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is FCMRYJKRSYYPSP-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-5-17(3)29-23(31)22-20(14-16(2)25-22)26-24(29)33-15-21(30)28-12-10-27(11-13-28)18-6-8-19(32-4)9-7-18/h6-9,14,17,25H,5,10-13,15H2,1-4H3/t17-/m1/s1.
What are the key properties of 3-[(2R)-butan-2-yl]-2-[2-[4-(4-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 469.61 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-butan-2-yl]-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 95182647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).