4-iodo-5,5-dimethyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C18H14F5IN6O — CID 66574954

IUPAC4-iodo-5,5-dimethyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(I)c21
InChIInChI=1S/C18H14F5IN6O/c1-16(2)9-11(24)26-13(27-12(9)28-15(16)31)10-8-4-3-6-25-14(8)30(29-10)7-5-17(19,20)18(21,22)23/h3-4,6H,5,7H2,1-2H3,(H,26,27,28,31)
InChIKeyIPBXBTWKXMXTNC-UHFFFAOYSA-N
MW552.25 g/mol
LogP4.31
Rot. Bonds4

About 4-iodo-5,5-dimethyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-iodo-5,5-dimethyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 66574954) has the molecular formula C18H14F5IN6O and a molecular weight of 552.25 g/mol. Its IUPAC name is 4-iodo-5,5-dimethyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-iodo-5,5-dimethyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID66574954
Molecular FormulaC18H14F5IN6O
Molecular Weight552.25 g/mol
Exact Mass552.02
IUPAC Name4-iodo-5,5-dimethyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(I)c21
InChIInChI=1S/C18H14F5IN6O/c1-16(2)9-11(24)26-13(27-12(9)28-15(16)31)10-8-4-3-6-25-14(8)30(29-10)7-5-17(19,20)18(21,22)23/h3-4,6H,5,7H2,1-2H3,(H,26,27,28,31)
InChIKeyIPBXBTWKXMXTNC-UHFFFAOYSA-N
XLogP4.31
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.25
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-5,5-dimethyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-iodo-5,5-dimethyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 66574954) is 4-iodo-5,5-dimethyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-iodo-5,5-dimethyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-iodo-5,5-dimethyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(I)c21.
What is the InChIKey of 4-iodo-5,5-dimethyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is IPBXBTWKXMXTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5IN6O/c1-16(2)9-11(24)26-13(27-12(9)28-15(16)31)10-8-4-3-6-25-14(8)30(29-10)7-5-17(19,20)18(21,22)23/h3-4,6H,5,7H2,1-2H3,(H,26,27,28,31).
What are the key properties of 4-iodo-5,5-dimethyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-iodo-5,5-dimethyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 552.25 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-5,5-dimethyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 66574954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).