4-[4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one

C21H27F3N8O — CID 74767466

IUPAC4-[4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one
SMILESO=C1CNc2ncnc(N3CCC(c4nc(C(F)(F)F)cn4CCN4CCCC4)CC3)c2N1
InChIInChI=1S/C21H27F3N8O/c22-21(23,24)15-12-32(10-9-30-5-1-2-6-30)19(28-15)14-3-7-31(8-4-14)20-17-18(26-13-27-20)25-11-16(33)29-17/h12-14H,1-11H2,(H,29,33)(H,25,26,27)
InChIKeyJOVYYWFODCPBAF-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.54
Rot. Bonds5

About 4-[4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one

4-[4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one (PubChem CID 74767466) has the molecular formula C21H27F3N8O and a molecular weight of 464.50 g/mol. Its IUPAC name is 4-[4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one.

Molecular Properties

Compound Name4-[4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one
PubChem CID74767466
Molecular FormulaC21H27F3N8O
Molecular Weight464.50 g/mol
Exact Mass464.23
IUPAC Name4-[4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one
SMILESO=C1CNc2ncnc(N3CCC(c4nc(C(F)(F)F)cn4CCN4CCCC4)CC3)c2N1
InChIInChI=1S/C21H27F3N8O/c22-21(23,24)15-12-32(10-9-30-5-1-2-6-30)19(28-15)14-3-7-31(8-4-14)20-17-18(26-13-27-20)25-11-16(33)29-17/h12-14H,1-11H2,(H,29,33)(H,25,26,27)
InChIKeyJOVYYWFODCPBAF-UHFFFAOYSA-N
XLogP2.54
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one?
The IUPAC name of 4-[4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one (CID 74767466) is 4-[4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one.
What is the SMILES notation for 4-[4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one?
The canonical SMILES for 4-[4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one is O=C1CNc2ncnc(N3CCC(c4nc(C(F)(F)F)cn4CCN4CCCC4)CC3)c2N1.
What is the InChIKey of 4-[4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one?
The InChIKey is JOVYYWFODCPBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N8O/c22-21(23,24)15-12-32(10-9-30-5-1-2-6-30)19(28-15)14-3-7-31(8-4-14)20-17-18(26-13-27-20)25-11-16(33)29-17/h12-14H,1-11H2,(H,29,33)(H,25,26,27).
What are the key properties of 4-[4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one?
4-[4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one has a molecular weight of 464.50 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one is sourced from PubChem (CID 74767466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).