4-amino-5-(5-chloro-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

C22H16ClF5N8O — CID 118566988

IUPAC4-amino-5-(5-chloro-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
SMILESCC1(c2ccc(Cl)cn2)C(=O)Nc2nc(-c3cn4ccnc4c(CCC(F)(F)C(F)(F)F)n3)nc(N)c21
InChIInChI=1S/C22H16ClF5N8O/c1-20(13-3-2-10(23)8-31-13)14-15(29)33-16(34-17(14)35-19(20)37)12-9-36-7-6-30-18(36)11(32-12)4-5-21(24,25)22(26,27)28/h2-3,6-9H,4-5H2,1H3,(H3,29,33,34,35,37)
InChIKeyQVULYZWFGKGTSW-UHFFFAOYSA-N
MW538.87 g/mol
LogP4.21
Rot. Bonds5

About 4-amino-5-(5-chloro-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-chloro-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 118566988) has the molecular formula C22H16ClF5N8O and a molecular weight of 538.87 g/mol. Its IUPAC name is 4-amino-5-(5-chloro-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-chloro-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 CID118566988
Molecular FormulaC22H16ClF5N8O
Molecular Weight538.87 g/mol
Exact Mass538.11
IUPAC Name4-amino-5-(5-chloro-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
SMILESCC1(c2ccc(Cl)cn2)C(=O)Nc2nc(-c3cn4ccnc4c(CCC(F)(F)C(F)(F)F)n3)nc(N)c21
InChIInChI=1S/C22H16ClF5N8O/c1-20(13-3-2-10(23)8-31-13)14-15(29)33-16(34-17(14)35-19(20)37)12-9-36-7-6-30-18(36)11(32-12)4-5-21(24,25)22(26,27)28/h2-3,6-9H,4-5H2,1H3,(H3,29,33,34,35,37)
InChIKeyQVULYZWFGKGTSW-UHFFFAOYSA-N
XLogP4.21
TPSA123.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.87
LogP ≤ 54.21
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-(5-chloro-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-chloro-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 118566988) is 4-amino-5-(5-chloro-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-chloro-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-chloro-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 CC1(c2ccc(Cl)cn2)C(=O)Nc2nc(-c3cn4ccnc4c(CCC(F)(F)C(F)(F)F)n3)nc(N)c21.
What is the InChIKey of 4-amino-5-(5-chloro-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 QVULYZWFGKGTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF5N8O/c1-20(13-3-2-10(23)8-31-13)14-15(29)33-16(34-17(14)35-19(20)37)12-9-36-7-6-30-18(36)11(32-12)4-5-21(24,25)22(26,27)28/h2-3,6-9H,4-5H2,1H3,(H3,29,33,34,35,37).
What are the key properties of 4-amino-5-(5-chloro-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-chloro-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 538.87 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(5-chloro-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 118566988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).