5-chloro-6-[2,6-difluoro-4-[3-(methylamino)prop-1-ynyl]phenyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C21H23ClF2N6 — CID 166514862

IUPAC5-chloro-6-[2,6-difluoro-4-[3-(methylamino)prop-1-ynyl]phenyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCNCC#Cc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@H](C)C(C)(C)C)c(F)c1
InChIInChI=1S/C21H23ClF2N6/c1-12(21(2,3)4)28-19-17(18(22)29-20-26-11-27-30(19)20)16-14(23)9-13(10-15(16)24)7-6-8-25-5/h9-12,25,28H,8H2,1-5H3/t12-/m1/s1
InChIKeyVAQLZRFAVOEHET-GFCCVEGCSA-N
MW432.91 g/mol
LogP4.14
Rot. Bonds4

About 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)prop-1-ynyl]phenyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-chloro-6-[2,6-difluoro-4-[3-(methylamino)prop-1-ynyl]phenyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 166514862) has the molecular formula C21H23ClF2N6 and a molecular weight of 432.91 g/mol. Its IUPAC name is 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)prop-1-ynyl]phenyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-6-[2,6-difluoro-4-[3-(methylamino)prop-1-ynyl]phenyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID166514862
Molecular FormulaC21H23ClF2N6
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC Name5-chloro-6-[2,6-difluoro-4-[3-(methylamino)prop-1-ynyl]phenyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCNCC#Cc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@H](C)C(C)(C)C)c(F)c1
InChIInChI=1S/C21H23ClF2N6/c1-12(21(2,3)4)28-19-17(18(22)29-20-26-11-27-30(19)20)16-14(23)9-13(10-15(16)24)7-6-8-25-5/h9-12,25,28H,8H2,1-5H3/t12-/m1/s1
InChIKeyVAQLZRFAVOEHET-GFCCVEGCSA-N
XLogP4.14
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)prop-1-ynyl]phenyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)prop-1-ynyl]phenyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)prop-1-ynyl]phenyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 166514862) is 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)prop-1-ynyl]phenyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)prop-1-ynyl]phenyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)prop-1-ynyl]phenyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CNCC#Cc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@H](C)C(C)(C)C)c(F)c1.
What is the InChIKey of 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)prop-1-ynyl]phenyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is VAQLZRFAVOEHET-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H23ClF2N6/c1-12(21(2,3)4)28-19-17(18(22)29-20-26-11-27-30(19)20)16-14(23)9-13(10-15(16)24)7-6-8-25-5/h9-12,25,28H,8H2,1-5H3/t12-/m1/s1.
What are the key properties of 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)prop-1-ynyl]phenyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-chloro-6-[2,6-difluoro-4-[3-(methylamino)prop-1-ynyl]phenyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 432.91 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[2,6-difluoro-4-[3-(methylamino)prop-1-ynyl]phenyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 166514862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).