1-[3-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-5-fluorophenyl]-N,N-dimethylazetidin-3-amine

C25H23ClF2N6 — CID 178120713

IUPAC1-[3-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-5-fluorophenyl]-N,N-dimethylazetidin-3-amine
SMILESCc1nc2nc(-c3cc(F)cc(N4CC(N(C)C)C4)c3)nc(-c3ccc(Cl)cc3F)c2nc1C
InChIInChI=1S/C25H23ClF2N6/c1-13-14(2)30-25-23(29-13)22(20-6-5-16(26)9-21(20)28)31-24(32-25)15-7-17(27)10-18(8-15)34-11-19(12-34)33(3)4/h5-10,19H,11-12H2,1-4H3
InChIKeyZWHQMLWFSIXESP-UHFFFAOYSA-N
MW480.95 g/mol
LogP5.05
Rot. Bonds4

About 1-[3-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-5-fluorophenyl]-N,N-dimethylazetidin-3-amine

1-[3-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-5-fluorophenyl]-N,N-dimethylazetidin-3-amine (PubChem CID 178120713) has the molecular formula C25H23ClF2N6 and a molecular weight of 480.95 g/mol. Its IUPAC name is 1-[3-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-5-fluorophenyl]-N,N-dimethylazetidin-3-amine.

Molecular Properties

Compound Name1-[3-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-5-fluorophenyl]-N,N-dimethylazetidin-3-amine
PubChem CID178120713
Molecular FormulaC25H23ClF2N6
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC Name1-[3-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-5-fluorophenyl]-N,N-dimethylazetidin-3-amine
SMILESCc1nc2nc(-c3cc(F)cc(N4CC(N(C)C)C4)c3)nc(-c3ccc(Cl)cc3F)c2nc1C
InChIInChI=1S/C25H23ClF2N6/c1-13-14(2)30-25-23(29-13)22(20-6-5-16(26)9-21(20)28)31-24(32-25)15-7-17(27)10-18(8-15)34-11-19(12-34)33(3)4/h5-10,19H,11-12H2,1-4H3
InChIKeyZWHQMLWFSIXESP-UHFFFAOYSA-N
XLogP5.05
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.95
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-chloro-2-fluorophenyl)-2-cyclohexyl-6,7-dimethylpteridine
CID 166122261
4-(4-chloro-2-fluorophenyl)-2-(4,4-difluoropiperidin-1-yl)-6,7-dimethylpteridine
CID 157044679
4-(4-chloro-2-fluorophenyl)-2-[3-(1-ethylpyrazol-4-yl)phenyl]-6,7-dimethylpteridine
CID 178120704
5-[4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-3,6-dihydro-2H-pyran-6-yl]-1-methylpyridin-2-one
CID 177138372
4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(5-methyl-1,2-oxazol-3-yl)morpholine
CID 166122956
4-(4-chloro-2-fluorophenyl)-2-[(3R)-4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-6,7-dimethylpteridine
CID 157044492
2-[[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-[2-(oxolan-3-yl)ethyl]amino]ethanol
CID 157045745
4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]oxan-4-ol
CID 166122294
4-(2,4-difluorophenyl)-6,7-dimethyl-2-[3-(1-propan-2-ylpyrazol-4-yl)phenyl]pteridine
CID 178120565
2-chloro-4-(2,5-difluorophenyl)-6,7-dimethylpteridine
CID 178120678
4-(4-chloro-2-fluorophenyl)-2-[3-(1-cyclopropylpyrazol-4-yl)piperidin-1-yl]-6,7-dimethylpteridine
CID 166834602
2-chloro-4-(4-chloro-2-methylphenyl)-6,7-dimethylpteridine
CID 157045018

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-5-fluorophenyl]-N,N-dimethylazetidin-3-amine?
The IUPAC name of 1-[3-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-5-fluorophenyl]-N,N-dimethylazetidin-3-amine (CID 178120713) is 1-[3-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-5-fluorophenyl]-N,N-dimethylazetidin-3-amine.
What is the SMILES notation for 1-[3-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-5-fluorophenyl]-N,N-dimethylazetidin-3-amine?
The canonical SMILES for 1-[3-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-5-fluorophenyl]-N,N-dimethylazetidin-3-amine is Cc1nc2nc(-c3cc(F)cc(N4CC(N(C)C)C4)c3)nc(-c3ccc(Cl)cc3F)c2nc1C.
What is the InChIKey of 1-[3-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-5-fluorophenyl]-N,N-dimethylazetidin-3-amine?
The InChIKey is ZWHQMLWFSIXESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N6/c1-13-14(2)30-25-23(29-13)22(20-6-5-16(26)9-21(20)28)31-24(32-25)15-7-17(27)10-18(8-15)34-11-19(12-34)33(3)4/h5-10,19H,11-12H2,1-4H3.
What are the key properties of 1-[3-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-5-fluorophenyl]-N,N-dimethylazetidin-3-amine?
1-[3-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-5-fluorophenyl]-N,N-dimethylazetidin-3-amine has a molecular weight of 480.95 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-5-fluorophenyl]-N,N-dimethylazetidin-3-amine is sourced from PubChem (CID 178120713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).