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

C20H22ClF5N6O — CID 11237228

IUPAC5-chloro-6-[3-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@H](Nc1c(-c2c(F)ccc(OCCCCN(C)C)c2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C20H22ClF5N6O/c1-11(20(24,25)26)29-18-15(17(21)30-19-27-10-28-32(18)19)14-12(22)6-7-13(16(14)23)33-9-5-4-8-31(2)3/h6-7,10-11,29H,4-5,8-9H2,1-3H3/t11-/m0/s1
InChIKeyQHBMOSBSGXNWHS-NSHDSACASA-N
MW492.88 g/mol
LogP4.81
Rot. Bonds9

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

5-chloro-6-[3-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 11237228) has the molecular formula C20H22ClF5N6O and a molecular weight of 492.88 g/mol. Its IUPAC name is 5-chloro-6-[3-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-6-[3-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID11237228
Molecular FormulaC20H22ClF5N6O
Molecular Weight492.88 g/mol
Exact Mass492.15
IUPAC Name5-chloro-6-[3-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@H](Nc1c(-c2c(F)ccc(OCCCCN(C)C)c2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C20H22ClF5N6O/c1-11(20(24,25)26)29-18-15(17(21)30-19-27-10-28-32(18)19)14-12(22)6-7-13(16(14)23)33-9-5-4-8-31(2)3/h6-7,10-11,29H,4-5,8-9H2,1-3H3/t11-/m0/s1
InChIKeyQHBMOSBSGXNWHS-NSHDSACASA-N
XLogP4.81
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.88
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-chloro-6-[3-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-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 5-chloro-6-[3-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-chloro-6-[3-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 11237228) is 5-chloro-6-[3-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-6-[3-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-6-[3-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-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)ccc(OCCCCN(C)C)c2F)c(Cl)nc2ncnn12)C(F)(F)F.
What is the InChIKey of 5-chloro-6-[3-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is QHBMOSBSGXNWHS-NSHDSACASA-N. The full InChI is InChI=1S/C20H22ClF5N6O/c1-11(20(24,25)26)29-18-15(17(21)30-19-27-10-28-32(18)19)14-12(22)6-7-13(16(14)23)33-9-5-4-8-31(2)3/h6-7,10-11,29H,4-5,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of 5-chloro-6-[3-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-chloro-6-[3-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 492.88 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[3-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 11237228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).