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

C24H17F8N9O — CID 121348151

IUPAC4-amino-5-cyclopropyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESNc1nc(-c2cn3ncnc3c(CCC(F)(F)C(F)(F)F)n2)nc2c1C(c1ccc(C(F)(F)F)cn1)(C1CC1)C(=O)N2
InChIInChI=1S/C24H17F8N9O/c25-21(26,24(30,31)32)6-5-12-19-35-9-36-41(19)8-13(37-12)17-38-16(33)15-18(39-17)40-20(42)22(15,10-1-2-10)14-4-3-11(7-34-14)23(27,28)29/h3-4,7-10H,1-2,5-6H2,(H3,33,38,39,40,42)
InChIKeyDWPKLHAHQVIOGN-UHFFFAOYSA-N
MW599.45 g/mol
LogP4.36
Rot. Bonds6

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

4-amino-5-cyclopropyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 121348151) has the molecular formula C24H17F8N9O and a molecular weight of 599.45 g/mol. Its IUPAC name is 4-amino-5-cyclopropyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-cyclopropyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID121348151
Molecular FormulaC24H17F8N9O
Molecular Weight599.45 g/mol
Exact Mass599.14
IUPAC Name4-amino-5-cyclopropyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESNc1nc(-c2cn3ncnc3c(CCC(F)(F)C(F)(F)F)n2)nc2c1C(c1ccc(C(F)(F)F)cn1)(C1CC1)C(=O)N2
InChIInChI=1S/C24H17F8N9O/c25-21(26,24(30,31)32)6-5-12-19-35-9-36-41(19)8-13(37-12)17-38-16(33)15-18(39-17)40-20(42)22(15,10-1-2-10)14-4-3-11(7-34-14)23(27,28)29/h3-4,7-10H,1-2,5-6H2,(H3,33,38,39,40,42)
InChIKeyDWPKLHAHQVIOGN-UHFFFAOYSA-N
XLogP4.36
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.45
LogP ≤ 54.36
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-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5-cyclopropyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 121348151) is 4-amino-5-cyclopropyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-cyclopropyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5-cyclopropyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is Nc1nc(-c2cn3ncnc3c(CCC(F)(F)C(F)(F)F)n2)nc2c1C(c1ccc(C(F)(F)F)cn1)(C1CC1)C(=O)N2.
What is the InChIKey of 4-amino-5-cyclopropyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is DWPKLHAHQVIOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F8N9O/c25-21(26,24(30,31)32)6-5-12-19-35-9-36-41(19)8-13(37-12)17-38-16(33)15-18(39-17)40-20(42)22(15,10-1-2-10)14-4-3-11(7-34-14)23(27,28)29/h3-4,7-10H,1-2,5-6H2,(H3,33,38,39,40,42).
What are the key properties of 4-amino-5-cyclopropyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5-cyclopropyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 599.45 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-cyclopropyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 121348151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).