6-[4-[3-(azetidin-1-yl)propoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C20H20ClF5N6O — CID 11225599

IUPAC6-[4-[3-(azetidin-1-yl)propoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@H](Nc1c(-c2c(F)cc(OCCCN3CCC3)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C20H20ClF5N6O/c1-11(20(24,25)26)29-18-16(17(21)30-19-27-10-28-32(18)19)15-13(22)8-12(9-14(15)23)33-7-3-6-31-4-2-5-31/h8-11,29H,2-7H2,1H3/t11-/m0/s1
InChIKeyUSLPKKDUHYSBFJ-NSHDSACASA-N
MW490.86 g/mol
LogP4.56
Rot. Bonds8

About 6-[4-[3-(azetidin-1-yl)propoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

6-[4-[3-(azetidin-1-yl)propoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 11225599) has the molecular formula C20H20ClF5N6O and a molecular weight of 490.86 g/mol. Its IUPAC name is 6-[4-[3-(azetidin-1-yl)propoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-[4-[3-(azetidin-1-yl)propoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID11225599
Molecular FormulaC20H20ClF5N6O
Molecular Weight490.86 g/mol
Exact Mass490.13
IUPAC Name6-[4-[3-(azetidin-1-yl)propoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@H](Nc1c(-c2c(F)cc(OCCCN3CCC3)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C20H20ClF5N6O/c1-11(20(24,25)26)29-18-16(17(21)30-19-27-10-28-32(18)19)15-13(22)8-12(9-14(15)23)33-7-3-6-31-4-2-5-31/h8-11,29H,2-7H2,1H3/t11-/m0/s1
InChIKeyUSLPKKDUHYSBFJ-NSHDSACASA-N
XLogP4.56
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.86
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[4-[3-(azetidin-1-yl)propoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(azetidin-1-yl)propoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-[4-[3-(azetidin-1-yl)propoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 11225599) is 6-[4-[3-(azetidin-1-yl)propoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-[4-[3-(azetidin-1-yl)propoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-[4-[3-(azetidin-1-yl)propoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is C[C@H](Nc1c(-c2c(F)cc(OCCCN3CCC3)cc2F)c(Cl)nc2ncnn12)C(F)(F)F.
What is the InChIKey of 6-[4-[3-(azetidin-1-yl)propoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is USLPKKDUHYSBFJ-NSHDSACASA-N. The full InChI is InChI=1S/C20H20ClF5N6O/c1-11(20(24,25)26)29-18-16(17(21)30-19-27-10-28-32(18)19)15-13(22)8-12(9-14(15)23)33-7-3-6-31-4-2-5-31/h8-11,29H,2-7H2,1H3/t11-/m0/s1.
What are the key properties of 6-[4-[3-(azetidin-1-yl)propoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
6-[4-[3-(azetidin-1-yl)propoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 490.86 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(azetidin-1-yl)propoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 11225599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).