(4R)-7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine

C14H16ClFN6 — CID 87223307

IUPAC(4R)-7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(Cl)nc2N1C1CC(F)C1
InChIInChI=1S/C14H16ClFN6/c1-3-10-13-20-19-7(2)21(13)11-6-17-14(15)18-12(11)22(10)9-4-8(16)5-9/h6,8-10H,3-5H2,1-2H3/t8?,9?,10-/m1/s1
InChIKeyMXFUGOVZDADRFP-UDNWOFFPSA-N
MW322.78 g/mol
LogP2.79
Rot. Bonds2

About (4R)-7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine

(4R)-7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 87223307) has the molecular formula C14H16ClFN6 and a molecular weight of 322.78 g/mol. Its IUPAC name is (4R)-7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name(4R)-7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID87223307
Molecular FormulaC14H16ClFN6
Molecular Weight322.78 g/mol
Exact Mass322.11
IUPAC Name(4R)-7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(Cl)nc2N1C1CC(F)C1
InChIInChI=1S/C14H16ClFN6/c1-3-10-13-20-19-7(2)21(13)11-6-17-14(15)18-12(11)22(10)9-4-8(16)5-9/h6,8-10H,3-5H2,1-2H3/t8?,9?,10-/m1/s1
InChIKeyMXFUGOVZDADRFP-UDNWOFFPSA-N
XLogP2.79
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-7-imidazol-1-yl-1-methyl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 56959269
(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979602
5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979605
(4R)-5-cyclopentyl-4-ethyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979953
5-cyclopentyl-4-ethyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979954
(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67498922
5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67498923
(4R)-5-cyclopentyl-4-ethyl-1-methyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499620
5-cyclopentyl-4-ethyl-1-methyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499624
(Z)-N'-[(4R)-4-(2-fluoroethyl)-1-methyl-5-propyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-N-methylethene-1,2-diamine
CID 68094904
(4S)-4-ethyl-7-imidazol-1-yl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 68094906
(4R)-5-cyclopentyl-4-ethyl-1-methyl-7-[5-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 69615509

Frequently Asked Questions

What is the IUPAC name of (4R)-7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of (4R)-7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 87223307) is (4R)-7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for (4R)-7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for (4R)-7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine is CC[C@@H]1c2nnc(C)n2-c2cnc(Cl)nc2N1C1CC(F)C1.
What is the InChIKey of (4R)-7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is MXFUGOVZDADRFP-UDNWOFFPSA-N. The full InChI is InChI=1S/C14H16ClFN6/c1-3-10-13-20-19-7(2)21(13)11-6-17-14(15)18-12(11)22(10)9-4-8(16)5-9/h6,8-10H,3-5H2,1-2H3/t8?,9?,10-/m1/s1.
What are the key properties of (4R)-7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
(4R)-7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 322.78 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 87223307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).