(2,2,2-trifluoroacetyl) 7-[7-methyl-2,4-dioxo-8-[[(3S)-pyrrolidin-3-yl]amino]benzo[g]pteridin-10-yl]heptaneperoxoate

C24H27F3N6O6 — CID 140578628

IUPAC(2,2,2-trifluoroacetyl) 7-[7-methyl-2,4-dioxo-8-[[(3S)-pyrrolidin-3-yl]amino]benzo[g]pteridin-10-yl]heptaneperoxoate
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCCCCC(=O)OOC(=O)C(F)(F)F)c2cc1N[C@H]1CCNC1
InChIInChI=1S/C24H27F3N6O6/c1-13-10-16-17(11-15(13)29-14-7-8-28-12-14)33(20-19(30-16)21(35)32-23(37)31-20)9-5-3-2-4-6-18(34)38-39-22(36)24(25,26)27/h10-11,14,28-29H,2-9,12H2,1H3,(H,32,35,37)/t14-/m0/s1
InChIKeyUQKMYAVSERESLH-AWEZNQCLSA-N
MW552.51 g/mol
LogP2.18
Rot. Bonds9

About (2,2,2-trifluoroacetyl) 7-[7-methyl-2,4-dioxo-8-[[(3S)-pyrrolidin-3-yl]amino]benzo[g]pteridin-10-yl]heptaneperoxoate

(2,2,2-trifluoroacetyl) 7-[7-methyl-2,4-dioxo-8-[[(3S)-pyrrolidin-3-yl]amino]benzo[g]pteridin-10-yl]heptaneperoxoate (PubChem CID 140578628) has the molecular formula C24H27F3N6O6 and a molecular weight of 552.51 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 7-[7-methyl-2,4-dioxo-8-[[(3S)-pyrrolidin-3-yl]amino]benzo[g]pteridin-10-yl]heptaneperoxoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 7-[7-methyl-2,4-dioxo-8-[[(3S)-pyrrolidin-3-yl]amino]benzo[g]pteridin-10-yl]heptaneperoxoate
PubChem CID140578628
Molecular FormulaC24H27F3N6O6
Molecular Weight552.51 g/mol
Exact Mass552.19
IUPAC Name(2,2,2-trifluoroacetyl) 7-[7-methyl-2,4-dioxo-8-[[(3S)-pyrrolidin-3-yl]amino]benzo[g]pteridin-10-yl]heptaneperoxoate
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCCCCC(=O)OOC(=O)C(F)(F)F)c2cc1N[C@H]1CCNC1
InChIInChI=1S/C24H27F3N6O6/c1-13-10-16-17(11-15(13)29-14-7-8-28-12-14)33(20-19(30-16)21(35)32-23(37)31-20)9-5-3-2-4-6-18(34)38-39-22(36)24(25,26)27/h10-11,14,28-29H,2-9,12H2,1H3,(H,32,35,37)/t14-/m0/s1
InChIKeyUQKMYAVSERESLH-AWEZNQCLSA-N
XLogP2.18
TPSA157.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.51
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 7-[7-methyl-2,4-dioxo-8-[[(3S)-pyrrolidin-3-yl]amino]benzo[g]pteridin-10-yl]heptaneperoxoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 7-[7-methyl-2,4-dioxo-8-[[(3S)-pyrrolidin-3-yl]amino]benzo[g]pteridin-10-yl]heptaneperoxoate (CID 140578628) is (2,2,2-trifluoroacetyl) 7-[7-methyl-2,4-dioxo-8-[[(3S)-pyrrolidin-3-yl]amino]benzo[g]pteridin-10-yl]heptaneperoxoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 7-[7-methyl-2,4-dioxo-8-[[(3S)-pyrrolidin-3-yl]amino]benzo[g]pteridin-10-yl]heptaneperoxoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 7-[7-methyl-2,4-dioxo-8-[[(3S)-pyrrolidin-3-yl]amino]benzo[g]pteridin-10-yl]heptaneperoxoate is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCCCCC(=O)OOC(=O)C(F)(F)F)c2cc1N[C@H]1CCNC1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 7-[7-methyl-2,4-dioxo-8-[[(3S)-pyrrolidin-3-yl]amino]benzo[g]pteridin-10-yl]heptaneperoxoate?
The InChIKey is UQKMYAVSERESLH-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H27F3N6O6/c1-13-10-16-17(11-15(13)29-14-7-8-28-12-14)33(20-19(30-16)21(35)32-23(37)31-20)9-5-3-2-4-6-18(34)38-39-22(36)24(25,26)27/h10-11,14,28-29H,2-9,12H2,1H3,(H,32,35,37)/t14-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) 7-[7-methyl-2,4-dioxo-8-[[(3S)-pyrrolidin-3-yl]amino]benzo[g]pteridin-10-yl]heptaneperoxoate?
(2,2,2-trifluoroacetyl) 7-[7-methyl-2,4-dioxo-8-[[(3S)-pyrrolidin-3-yl]amino]benzo[g]pteridin-10-yl]heptaneperoxoate has a molecular weight of 552.51 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 7-[7-methyl-2,4-dioxo-8-[[(3S)-pyrrolidin-3-yl]amino]benzo[g]pteridin-10-yl]heptaneperoxoate is sourced from PubChem (CID 140578628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).