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

C24H21F5N8O — CID 144972715

IUPAC4-amino-2-[3-amino-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-methyl-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1ccc(C2(C)C(=O)Nc3nc(-c4cn5c(N)cnc5c(CCC(F)(F)C(F)(F)F)n4)nc(N)c32)cc1
InChIInChI=1S/C24H21F5N8O/c1-11-3-5-12(6-4-11)22(2)16-17(31)34-18(35-19(16)36-21(22)38)14-10-37-15(30)9-32-20(37)13(33-14)7-8-23(25,26)24(27,28)29/h3-6,9-10H,7-8,30H2,1-2H3,(H3,31,34,35,36,38)
InChIKeyIULOFEABNPPRDZ-UHFFFAOYSA-N
MW532.48 g/mol
LogP4.05
Rot. Bonds5

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

4-amino-2-[3-amino-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-methyl-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 144972715) has the molecular formula C24H21F5N8O and a molecular weight of 532.48 g/mol. Its IUPAC name is 4-amino-2-[3-amino-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-methyl-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[3-amino-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-methyl-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID144972715
Molecular FormulaC24H21F5N8O
Molecular Weight532.48 g/mol
Exact Mass532.18
IUPAC Name4-amino-2-[3-amino-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-methyl-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1ccc(C2(C)C(=O)Nc3nc(-c4cn5c(N)cnc5c(CCC(F)(F)C(F)(F)F)n4)nc(N)c32)cc1
InChIInChI=1S/C24H21F5N8O/c1-11-3-5-12(6-4-11)22(2)16-17(31)34-18(35-19(16)36-21(22)38)14-10-37-15(30)9-32-20(37)13(33-14)7-8-23(25,26)24(27,28)29/h3-6,9-10H,7-8,30H2,1-2H3,(H3,31,34,35,36,38)
InChIKeyIULOFEABNPPRDZ-UHFFFAOYSA-N
XLogP4.05
TPSA137.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.48
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-2-[3-amino-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-methyl-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-[3-amino-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-methyl-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 144972715) is 4-amino-2-[3-amino-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-methyl-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[3-amino-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-methyl-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[3-amino-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-methyl-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1ccc(C2(C)C(=O)Nc3nc(-c4cn5c(N)cnc5c(CCC(F)(F)C(F)(F)F)n4)nc(N)c32)cc1.
What is the InChIKey of 4-amino-2-[3-amino-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-methyl-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is IULOFEABNPPRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N8O/c1-11-3-5-12(6-4-11)22(2)16-17(31)34-18(35-19(16)36-21(22)38)14-10-37-15(30)9-32-20(37)13(33-14)7-8-23(25,26)24(27,28)29/h3-6,9-10H,7-8,30H2,1-2H3,(H3,31,34,35,36,38).
What are the key properties of 4-amino-2-[3-amino-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-methyl-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[3-amino-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-methyl-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 532.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-amino-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-methyl-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 144972715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).