4-amino-5-(6-cyclopropyl-3-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

C25H21F5N8O — CID 118566170

IUPAC4-amino-5-(6-cyclopropyl-3-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
SMILESCC1(c2ccc(C3CC3)nc2)C(=O)Nc2nc(-c3cn4ccnc4c(CCC(F)(F)C(F)(F)F)n3)nc(N)c21
InChIInChI=1S/C25H21F5N8O/c1-23(13-4-5-14(33-10-13)12-2-3-12)17-18(31)35-19(36-20(17)37-22(23)39)16-11-38-9-8-32-21(38)15(34-16)6-7-24(26,27)25(28,29)30/h4-5,8-12H,2-3,6-7H2,1H3,(H3,31,35,36,37,39)
InChIKeyFIVOGQMCWDPUMB-UHFFFAOYSA-N
MW544.49 g/mol
LogP4.43
Rot. Bonds6

About 4-amino-5-(6-cyclopropyl-3-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-(6-cyclopropyl-3-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 118566170) has the molecular formula C25H21F5N8O and a molecular weight of 544.49 g/mol. Its IUPAC name is 4-amino-5-(6-cyclopropyl-3-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-(6-cyclopropyl-3-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 CID118566170
Molecular FormulaC25H21F5N8O
Molecular Weight544.49 g/mol
Exact Mass544.18
IUPAC Name4-amino-5-(6-cyclopropyl-3-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
SMILESCC1(c2ccc(C3CC3)nc2)C(=O)Nc2nc(-c3cn4ccnc4c(CCC(F)(F)C(F)(F)F)n3)nc(N)c21
InChIInChI=1S/C25H21F5N8O/c1-23(13-4-5-14(33-10-13)12-2-3-12)17-18(31)35-19(36-20(17)37-22(23)39)16-11-38-9-8-32-21(38)15(34-16)6-7-24(26,27)25(28,29)30/h4-5,8-12H,2-3,6-7H2,1H3,(H3,31,35,36,37,39)
InChIKeyFIVOGQMCWDPUMB-UHFFFAOYSA-N
XLogP4.43
TPSA123.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
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-5-(6-cyclopropyl-3-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-(6-cyclopropyl-3-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 118566170) is 4-amino-5-(6-cyclopropyl-3-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-(6-cyclopropyl-3-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-(6-cyclopropyl-3-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 CC1(c2ccc(C3CC3)nc2)C(=O)Nc2nc(-c3cn4ccnc4c(CCC(F)(F)C(F)(F)F)n3)nc(N)c21.
What is the InChIKey of 4-amino-5-(6-cyclopropyl-3-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 FIVOGQMCWDPUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N8O/c1-23(13-4-5-14(33-10-13)12-2-3-12)17-18(31)35-19(36-20(17)37-22(23)39)16-11-38-9-8-32-21(38)15(34-16)6-7-24(26,27)25(28,29)30/h4-5,8-12H,2-3,6-7H2,1H3,(H3,31,35,36,37,39).
What are the key properties of 4-amino-5-(6-cyclopropyl-3-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-(6-cyclopropyl-3-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 544.49 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(6-cyclopropyl-3-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 118566170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).