N-cyclopropyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide

C21H21F3N4O3S — CID 59416463

IUPACN-cyclopropyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide
SMILESO=C(CCCSc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1)NC1CC1
InChIInChI=1S/C21H21F3N4O3S/c22-21(23,24)12-31-15-7-5-14(6-8-15)28-19(30)18-16(9-10-25-18)27-20(28)32-11-1-2-17(29)26-13-3-4-13/h5-10,13,25H,1-4,11-12H2,(H,26,29)
InChIKeyAEKCUBVYCPSMOM-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.81
Rot. Bonds9

About N-cyclopropyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide

N-cyclopropyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide (PubChem CID 59416463) has the molecular formula C21H21F3N4O3S and a molecular weight of 466.49 g/mol. Its IUPAC name is N-cyclopropyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide
PubChem CID59416463
Molecular FormulaC21H21F3N4O3S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC NameN-cyclopropyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide
SMILESO=C(CCCSc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1)NC1CC1
InChIInChI=1S/C21H21F3N4O3S/c22-21(23,24)12-31-15-7-5-14(6-8-15)28-19(30)18-16(9-10-25-18)27-20(28)32-11-1-2-17(29)26-13-3-4-13/h5-10,13,25H,1-4,11-12H2,(H,26,29)
InChIKeyAEKCUBVYCPSMOM-UHFFFAOYSA-N
XLogP3.81
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide?
The IUPAC name of N-cyclopropyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide (CID 59416463) is N-cyclopropyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide.
What is the SMILES notation for N-cyclopropyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide?
The canonical SMILES for N-cyclopropyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide is O=C(CCCSc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide?
The InChIKey is AEKCUBVYCPSMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3S/c22-21(23,24)12-31-15-7-5-14(6-8-15)28-19(30)18-16(9-10-25-18)27-20(28)32-11-1-2-17(29)26-13-3-4-13/h5-10,13,25H,1-4,11-12H2,(H,26,29).
What are the key properties of N-cyclopropyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide?
N-cyclopropyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide has a molecular weight of 466.49 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanamide is sourced from PubChem (CID 59416463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).