4-amino-5-(5-ethoxy-2-pyridinyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C24H21F5N8O2 — CID 118566019

IUPAC4-amino-5-(5-ethoxy-2-pyridinyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCOc1ccc(C2(C)C(=O)Nc3nc(-c4cn5ccnc5c(CCC(F)(F)C(F)(F)F)n4)nc(N)c32)nc1
InChIInChI=1S/C24H21F5N8O2/c1-3-39-12-4-5-15(32-10-12)22(2)16-17(30)34-18(35-19(16)36-21(22)38)14-11-37-9-8-31-20(37)13(33-14)6-7-23(25,26)24(27,28)29/h4-5,8-11H,3,6-7H2,1-2H3,(H3,30,34,35,36,38)
InChIKeyNHOZCTHOXVKFFD-UHFFFAOYSA-N
MW548.48 g/mol
LogP3.95
Rot. Bonds7

About 4-amino-5-(5-ethoxy-2-pyridinyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5-(5-ethoxy-2-pyridinyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 118566019) has the molecular formula C24H21F5N8O2 and a molecular weight of 548.48 g/mol. Its IUPAC name is 4-amino-5-(5-ethoxy-2-pyridinyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-(5-ethoxy-2-pyridinyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID118566019
Molecular FormulaC24H21F5N8O2
Molecular Weight548.48 g/mol
Exact Mass548.17
IUPAC Name4-amino-5-(5-ethoxy-2-pyridinyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCOc1ccc(C2(C)C(=O)Nc3nc(-c4cn5ccnc5c(CCC(F)(F)C(F)(F)F)n4)nc(N)c32)nc1
InChIInChI=1S/C24H21F5N8O2/c1-3-39-12-4-5-15(32-10-12)22(2)16-17(30)34-18(35-19(16)36-21(22)38)14-11-37-9-8-31-20(37)13(33-14)6-7-23(25,26)24(27,28)29/h4-5,8-11H,3,6-7H2,1-2H3,(H3,30,34,35,36,38)
InChIKeyNHOZCTHOXVKFFD-UHFFFAOYSA-N
XLogP3.95
TPSA133.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(5-ethoxy-2-pyridinyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5-(5-ethoxy-2-pyridinyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 118566019) is 4-amino-5-(5-ethoxy-2-pyridinyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-(5-ethoxy-2-pyridinyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5-(5-ethoxy-2-pyridinyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CCOc1ccc(C2(C)C(=O)Nc3nc(-c4cn5ccnc5c(CCC(F)(F)C(F)(F)F)n4)nc(N)c32)nc1.
What is the InChIKey of 4-amino-5-(5-ethoxy-2-pyridinyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is NHOZCTHOXVKFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N8O2/c1-3-39-12-4-5-15(32-10-12)22(2)16-17(30)34-18(35-19(16)36-21(22)38)14-11-37-9-8-31-20(37)13(33-14)6-7-23(25,26)24(27,28)29/h4-5,8-11H,3,6-7H2,1-2H3,(H3,30,34,35,36,38).
What are the key properties of 4-amino-5-(5-ethoxy-2-pyridinyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5-(5-ethoxy-2-pyridinyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 548.48 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(5-ethoxy-2-pyridinyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 118566019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).