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

C25H21F5N8O2 — CID 118567045

IUPAC4-amino-5-cyclopropyl-5-(5-methoxy-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccc(C2(C3CC3)C(=O)Nc3nc(-c4cn5ccnc5c(CCC(F)(F)C(F)(F)F)n4)nc(N)c32)nc1
InChIInChI=1S/C25H21F5N8O2/c1-40-13-4-5-16(33-10-13)24(12-2-3-12)17-18(31)35-19(36-20(17)37-22(24)39)15-11-38-9-8-32-21(38)14(34-15)6-7-23(26,27)25(28,29)30/h4-5,8-12H,2-3,6-7H2,1H3,(H3,31,35,36,37,39)
InChIKeyAJJVOJDMFCJPFZ-UHFFFAOYSA-N
MW560.49 g/mol
LogP3.95
Rot. Bonds7

About 4-amino-5-cyclopropyl-5-(5-methoxy-2-pyridinyl)-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-cyclopropyl-5-(5-methoxy-2-pyridinyl)-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 118567045) has the molecular formula C25H21F5N8O2 and a molecular weight of 560.49 g/mol. Its IUPAC name is 4-amino-5-cyclopropyl-5-(5-methoxy-2-pyridinyl)-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-cyclopropyl-5-(5-methoxy-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID118567045
Molecular FormulaC25H21F5N8O2
Molecular Weight560.49 g/mol
Exact Mass560.17
IUPAC Name4-amino-5-cyclopropyl-5-(5-methoxy-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccc(C2(C3CC3)C(=O)Nc3nc(-c4cn5ccnc5c(CCC(F)(F)C(F)(F)F)n4)nc(N)c32)nc1
InChIInChI=1S/C25H21F5N8O2/c1-40-13-4-5-16(33-10-13)24(12-2-3-12)17-18(31)35-19(36-20(17)37-22(24)39)15-11-38-9-8-32-21(38)14(34-15)6-7-23(26,27)25(28,29)30/h4-5,8-12H,2-3,6-7H2,1H3,(H3,31,35,36,37,39)
InChIKeyAJJVOJDMFCJPFZ-UHFFFAOYSA-N
XLogP3.95
TPSA133.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.49
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-cyclopropyl-5-(5-methoxy-2-pyridinyl)-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-cyclopropyl-5-(5-methoxy-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 118567045) is 4-amino-5-cyclopropyl-5-(5-methoxy-2-pyridinyl)-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-cyclopropyl-5-(5-methoxy-2-pyridinyl)-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-cyclopropyl-5-(5-methoxy-2-pyridinyl)-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is COc1ccc(C2(C3CC3)C(=O)Nc3nc(-c4cn5ccnc5c(CCC(F)(F)C(F)(F)F)n4)nc(N)c32)nc1.
What is the InChIKey of 4-amino-5-cyclopropyl-5-(5-methoxy-2-pyridinyl)-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 AJJVOJDMFCJPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N8O2/c1-40-13-4-5-16(33-10-13)24(12-2-3-12)17-18(31)35-19(36-20(17)37-22(24)39)15-11-38-9-8-32-21(38)14(34-15)6-7-23(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-cyclopropyl-5-(5-methoxy-2-pyridinyl)-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-cyclopropyl-5-(5-methoxy-2-pyridinyl)-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 560.49 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-cyclopropyl-5-(5-methoxy-2-pyridinyl)-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 118567045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).