N-[(2S)-butan-2-yl]-2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C26H28N4O3S — CID 100671834

IUPACN-[(2S)-butan-2-yl]-2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC[C@H](C)NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1Cc1cccc(OC)c1
InChIInChI=1S/C26H28N4O3S/c1-4-17(2)28-22(31)16-34-26-29-23-21(19-10-6-5-7-11-19)14-27-24(23)25(32)30(26)15-18-9-8-12-20(13-18)33-3/h5-14,17,27H,4,15-16H2,1-3H3,(H,28,31)/t17-/m0/s1
InChIKeyVDECMIIXZYMVNV-KRWDZBQOSA-N
MW476.60 g/mol
LogP4.46
Rot. Bonds9

About N-[(2S)-butan-2-yl]-2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-[(2S)-butan-2-yl]-2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 100671834) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID100671834
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC NameN-[(2S)-butan-2-yl]-2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC[C@H](C)NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1Cc1cccc(OC)c1
InChIInChI=1S/C26H28N4O3S/c1-4-17(2)28-22(31)16-34-26-29-23-21(19-10-6-5-7-11-19)14-27-24(23)25(32)30(26)15-18-9-8-12-20(13-18)33-3/h5-14,17,27H,4,15-16H2,1-3H3,(H,28,31)/t17-/m0/s1
InChIKeyVDECMIIXZYMVNV-KRWDZBQOSA-N
XLogP4.46
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-fluorophenyl)-2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 71821070
N-[(2S)-butan-2-yl]-2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 100671346
2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 91811354
3-[(4-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811471
N-(2-methoxyphenyl)-2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 98485301
N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925137
3-benzyl-2-[(3-bromophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811446
3-[(4-methoxyphenyl)methyl]-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 98485309
2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 18578957
3-benzyl-2-[(3,4-difluorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920004
N-butan-2-yl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112781801
N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 71821093

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 100671834) is N-[(2S)-butan-2-yl]-2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is CC[C@H](C)NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1Cc1cccc(OC)c1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is VDECMIIXZYMVNV-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-4-17(2)28-22(31)16-34-26-29-23-21(19-10-6-5-7-11-19)14-27-24(23)25(32)30(26)15-18-9-8-12-20(13-18)33-3/h5-14,17,27H,4,15-16H2,1-3H3,(H,28,31)/t17-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-[(2S)-butan-2-yl]-2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 476.60 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 100671834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).