4-amino-5-methyl-2-[2-(3,3,4,4,4-pentafluorobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane

C25H24F5N7O — CID 144862220

IUPAC4-amino-5-methyl-2-[2-(3,3,4,4,4-pentafluorobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane
SMILESCC.CC1(c2ccccc2)C(=O)Nc2nc(-c3nc(CCC(F)(F)C(F)(F)F)nc4[nH]ccc34)nc(N)c21
InChIInChI=1S/C23H18F5N7O.C2H6/c1-21(11-5-3-2-4-6-11)14-16(29)33-19(34-18(14)35-20(21)36)15-12-8-10-30-17(12)32-13(31-15)7-9-22(24,25)23(26,27)28;1-2/h2-6,8,10H,7,9H2,1H3,(H,30,31,32)(H3,29,33,34,35,36);1-2H3
InChIKeyAGVZWQJBZKYJJR-UHFFFAOYSA-N
MW533.51 g/mol
LogP5.41
Rot. Bonds5

About 4-amino-5-methyl-2-[2-(3,3,4,4,4-pentafluorobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane

4-amino-5-methyl-2-[2-(3,3,4,4,4-pentafluorobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane (PubChem CID 144862220) has the molecular formula C25H24F5N7O and a molecular weight of 533.51 g/mol. Its IUPAC name is 4-amino-5-methyl-2-[2-(3,3,4,4,4-pentafluorobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane.

Molecular Properties

Compound Name4-amino-5-methyl-2-[2-(3,3,4,4,4-pentafluorobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane
PubChem CID144862220
Molecular FormulaC25H24F5N7O
Molecular Weight533.51 g/mol
Exact Mass533.20
IUPAC Name4-amino-5-methyl-2-[2-(3,3,4,4,4-pentafluorobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane
SMILESCC.CC1(c2ccccc2)C(=O)Nc2nc(-c3nc(CCC(F)(F)C(F)(F)F)nc4[nH]ccc34)nc(N)c21
InChIInChI=1S/C23H18F5N7O.C2H6/c1-21(11-5-3-2-4-6-11)14-16(29)33-19(34-18(14)35-20(21)36)15-12-8-10-30-17(12)32-13(31-15)7-9-22(24,25)23(26,27)28;1-2/h2-6,8,10H,7,9H2,1H3,(H,30,31,32)(H3,29,33,34,35,36);1-2H3
InChIKeyAGVZWQJBZKYJJR-UHFFFAOYSA-N
XLogP5.41
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-methyl-2-[2-(3,3,4,4,4-pentafluorobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane?
The IUPAC name of 4-amino-5-methyl-2-[2-(3,3,4,4,4-pentafluorobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane (CID 144862220) is 4-amino-5-methyl-2-[2-(3,3,4,4,4-pentafluorobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane.
What is the SMILES notation for 4-amino-5-methyl-2-[2-(3,3,4,4,4-pentafluorobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane?
The canonical SMILES for 4-amino-5-methyl-2-[2-(3,3,4,4,4-pentafluorobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane is CC.CC1(c2ccccc2)C(=O)Nc2nc(-c3nc(CCC(F)(F)C(F)(F)F)nc4[nH]ccc34)nc(N)c21.
What is the InChIKey of 4-amino-5-methyl-2-[2-(3,3,4,4,4-pentafluorobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane?
The InChIKey is AGVZWQJBZKYJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N7O.C2H6/c1-21(11-5-3-2-4-6-11)14-16(29)33-19(34-18(14)35-20(21)36)15-12-8-10-30-17(12)32-13(31-15)7-9-22(24,25)23(26,27)28;1-2/h2-6,8,10H,7,9H2,1H3,(H,30,31,32)(H3,29,33,34,35,36);1-2H3.
What are the key properties of 4-amino-5-methyl-2-[2-(3,3,4,4,4-pentafluorobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane?
4-amino-5-methyl-2-[2-(3,3,4,4,4-pentafluorobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane has a molecular weight of 533.51 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methyl-2-[2-(3,3,4,4,4-pentafluorobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;ethane is sourced from PubChem (CID 144862220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).