4-amino-5-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-pteridin-6-one

C22H27F3N6O2 — CID 90776687

IUPAC4-amino-5-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-pteridin-6-one
SMILESCN1C(=O)CN(Cc2cccc(CN3CCCC3)c2)c2nc(OCCC(F)(F)F)nc(N)c21
InChIInChI=1S/C22H27F3N6O2/c1-29-17(32)14-31(13-16-6-4-5-15(11-16)12-30-8-2-3-9-30)20-18(29)19(26)27-21(28-20)33-10-7-22(23,24)25/h4-6,11H,2-3,7-10,12-14H2,1H3,(H2,26,27,28)
InChIKeyOSOPJTYVHMVLOD-UHFFFAOYSA-N
MW464.49 g/mol
LogP2.97
Rot. Bonds7

About 4-amino-5-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-pteridin-6-one

4-amino-5-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-pteridin-6-one (PubChem CID 90776687) has the molecular formula C22H27F3N6O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 4-amino-5-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-pteridin-6-one.

Molecular Properties

Compound Name4-amino-5-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-pteridin-6-one
PubChem CID90776687
Molecular FormulaC22H27F3N6O2
Molecular Weight464.49 g/mol
Exact Mass464.21
IUPAC Name4-amino-5-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-pteridin-6-one
SMILESCN1C(=O)CN(Cc2cccc(CN3CCCC3)c2)c2nc(OCCC(F)(F)F)nc(N)c21
InChIInChI=1S/C22H27F3N6O2/c1-29-17(32)14-31(13-16-6-4-5-15(11-16)12-30-8-2-3-9-30)20-18(29)19(26)27-21(28-20)33-10-7-22(23,24)25/h4-6,11H,2-3,7-10,12-14H2,1H3,(H2,26,27,28)
InChIKeyOSOPJTYVHMVLOD-UHFFFAOYSA-N
XLogP2.97
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25169548
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4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
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CID 9862192
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4-Amino-2-pentyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-pteridin-6-one?
The IUPAC name of 4-amino-5-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-pteridin-6-one (CID 90776687) is 4-amino-5-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-pteridin-6-one.
What is the SMILES notation for 4-amino-5-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-pteridin-6-one?
The canonical SMILES for 4-amino-5-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-pteridin-6-one is CN1C(=O)CN(Cc2cccc(CN3CCCC3)c2)c2nc(OCCC(F)(F)F)nc(N)c21.
What is the InChIKey of 4-amino-5-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-pteridin-6-one?
The InChIKey is OSOPJTYVHMVLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O2/c1-29-17(32)14-31(13-16-6-4-5-15(11-16)12-30-8-2-3-9-30)20-18(29)19(26)27-21(28-20)33-10-7-22(23,24)25/h4-6,11H,2-3,7-10,12-14H2,1H3,(H2,26,27,28).
What are the key properties of 4-amino-5-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-pteridin-6-one?
4-amino-5-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-pteridin-6-one has a molecular weight of 464.49 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-pteridin-6-one is sourced from PubChem (CID 90776687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).