3-(2-fluorophenyl)-6-methyl-2-[1-(7H-purin-6-ylamino)ethyl]pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid

C24H19F4N7O3 — CID 66864717

IUPAC3-(2-fluorophenyl)-6-methyl-2-[1-(7H-purin-6-ylamino)ethyl]pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc2nc(C(C)Nc3ncnc4nc[nH]c34)c(-c3ccccc3F)c(=O)n12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H18FN7O.C2HF3O2/c1-12-6-5-9-16-29-18(13(2)28-21-19-20(25-10-24-19)26-11-27-21)17(22(31)30(12)16)14-7-3-4-8-15(14)23;3-2(4,5)1(6)7/h3-11,13H,1-2H3,(H2,24,25,26,27,28);(H,6,7)
InChIKeyVDJCQVNMUXDISR-UHFFFAOYSA-N
MW529.45 g/mol
LogP4.28
Rot. Bonds4

About 3-(2-fluorophenyl)-6-methyl-2-[1-(7H-purin-6-ylamino)ethyl]pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid

3-(2-fluorophenyl)-6-methyl-2-[1-(7H-purin-6-ylamino)ethyl]pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 66864717) has the molecular formula C24H19F4N7O3 and a molecular weight of 529.45 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-6-methyl-2-[1-(7H-purin-6-ylamino)ethyl]pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)-6-methyl-2-[1-(7H-purin-6-ylamino)ethyl]pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid
PubChem CID66864717
Molecular FormulaC24H19F4N7O3
Molecular Weight529.45 g/mol
Exact Mass529.15
IUPAC Name3-(2-fluorophenyl)-6-methyl-2-[1-(7H-purin-6-ylamino)ethyl]pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc2nc(C(C)Nc3ncnc4nc[nH]c34)c(-c3ccccc3F)c(=O)n12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H18FN7O.C2HF3O2/c1-12-6-5-9-16-29-18(13(2)28-21-19-20(25-10-24-19)26-11-27-21)17(22(31)30(12)16)14-7-3-4-8-15(14)23;3-2(4,5)1(6)7/h3-11,13H,1-2H3,(H2,24,25,26,27,28);(H,6,7)
InChIKeyVDJCQVNMUXDISR-UHFFFAOYSA-N
XLogP4.28
TPSA138.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.45
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-6-methyl-2-[1-(7H-purin-6-ylamino)ethyl]pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(2-fluorophenyl)-6-methyl-2-[1-(7H-purin-6-ylamino)ethyl]pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid (CID 66864717) is 3-(2-fluorophenyl)-6-methyl-2-[1-(7H-purin-6-ylamino)ethyl]pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(2-fluorophenyl)-6-methyl-2-[1-(7H-purin-6-ylamino)ethyl]pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(2-fluorophenyl)-6-methyl-2-[1-(7H-purin-6-ylamino)ethyl]pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid is Cc1cccc2nc(C(C)Nc3ncnc4nc[nH]c34)c(-c3ccccc3F)c(=O)n12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(2-fluorophenyl)-6-methyl-2-[1-(7H-purin-6-ylamino)ethyl]pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is VDJCQVNMUXDISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O.C2HF3O2/c1-12-6-5-9-16-29-18(13(2)28-21-19-20(25-10-24-19)26-11-27-21)17(22(31)30(12)16)14-7-3-4-8-15(14)23;3-2(4,5)1(6)7/h3-11,13H,1-2H3,(H2,24,25,26,27,28);(H,6,7).
What are the key properties of 3-(2-fluorophenyl)-6-methyl-2-[1-(7H-purin-6-ylamino)ethyl]pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
3-(2-fluorophenyl)-6-methyl-2-[1-(7H-purin-6-ylamino)ethyl]pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 529.45 g/mol, XLogP of 4.28, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-6-methyl-2-[1-(7H-purin-6-ylamino)ethyl]pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66864717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).