N-(2-cyanoethyl)-4-[[3-[4-[(1-methylcyclopropyl)methoxy]phenyl]-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide

C24H29N5O3S — CID 70868249

IUPACN-(2-cyanoethyl)-4-[[3-[4-[(1-methylcyclopropyl)methoxy]phenyl]-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide
SMILESCC1(COc2ccc(-n3c(SCCCC(=O)NCCC#N)nc4c(c3=O)NCC4)cc2)CC1
InChIInChI=1S/C24H29N5O3S/c1-24(10-11-24)16-32-18-7-5-17(6-8-18)29-22(31)21-19(9-14-27-21)28-23(29)33-15-2-4-20(30)26-13-3-12-25/h5-8,27H,2-4,9-11,13-16H2,1H3,(H,26,30)
InChIKeyQZSXQMXEUIBEIR-UHFFFAOYSA-N
MW467.60 g/mol
LogP3.28
Rot. Bonds11

About N-(2-cyanoethyl)-4-[[3-[4-[(1-methylcyclopropyl)methoxy]phenyl]-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide

N-(2-cyanoethyl)-4-[[3-[4-[(1-methylcyclopropyl)methoxy]phenyl]-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide (PubChem CID 70868249) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-[[3-[4-[(1-methylcyclopropyl)methoxy]phenyl]-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-[[3-[4-[(1-methylcyclopropyl)methoxy]phenyl]-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide
PubChem CID70868249
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC NameN-(2-cyanoethyl)-4-[[3-[4-[(1-methylcyclopropyl)methoxy]phenyl]-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide
SMILESCC1(COc2ccc(-n3c(SCCCC(=O)NCCC#N)nc4c(c3=O)NCC4)cc2)CC1
InChIInChI=1S/C24H29N5O3S/c1-24(10-11-24)16-32-18-7-5-17(6-8-18)29-22(31)21-19(9-14-27-21)28-23(29)33-15-2-4-20(30)26-13-3-12-25/h5-8,27H,2-4,9-11,13-16H2,1H3,(H,26,30)
InChIKeyQZSXQMXEUIBEIR-UHFFFAOYSA-N
XLogP3.28
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(2-cyanoethyl)-4-[[3-[4-[(1-methylcyclopropyl)methoxy]phenyl]-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide with MolForge

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Related Compounds

N-(2-cyanoethyl)-4-[7-ethyl-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-2-yl]sulfanylbutanamide
CID 59416312
3-[4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanoylamino]propanoic acid
CID 59416226
N-(2-hydroxy-2-methylpropyl)-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide
CID 59416445
N-butyl-4-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42730850
N-methylsulfonyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide
CID 59416364
N-but-3-ynyl-2-[[3-(4-ethoxyphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 59416242
6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide
CID 42744037
4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanenitrile
CID 59416336
N-cyclopropyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide
CID 59416463
N-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 42734563
N-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 3901678
5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)pentanamide
CID 42730657

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-[[3-[4-[(1-methylcyclopropyl)methoxy]phenyl]-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide?
The IUPAC name of N-(2-cyanoethyl)-4-[[3-[4-[(1-methylcyclopropyl)methoxy]phenyl]-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide (CID 70868249) is N-(2-cyanoethyl)-4-[[3-[4-[(1-methylcyclopropyl)methoxy]phenyl]-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-[[3-[4-[(1-methylcyclopropyl)methoxy]phenyl]-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide?
The canonical SMILES for N-(2-cyanoethyl)-4-[[3-[4-[(1-methylcyclopropyl)methoxy]phenyl]-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide is CC1(COc2ccc(-n3c(SCCCC(=O)NCCC#N)nc4c(c3=O)NCC4)cc2)CC1.
What is the InChIKey of N-(2-cyanoethyl)-4-[[3-[4-[(1-methylcyclopropyl)methoxy]phenyl]-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide?
The InChIKey is QZSXQMXEUIBEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-24(10-11-24)16-32-18-7-5-17(6-8-18)29-22(31)21-19(9-14-27-21)28-23(29)33-15-2-4-20(30)26-13-3-12-25/h5-8,27H,2-4,9-11,13-16H2,1H3,(H,26,30).
What are the key properties of N-(2-cyanoethyl)-4-[[3-[4-[(1-methylcyclopropyl)methoxy]phenyl]-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide?
N-(2-cyanoethyl)-4-[[3-[4-[(1-methylcyclopropyl)methoxy]phenyl]-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide has a molecular weight of 467.60 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-[[3-[4-[(1-methylcyclopropyl)methoxy]phenyl]-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide is sourced from PubChem (CID 70868249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).