5-chloro-6-[4-[3-(dimethylamino)prop-1-ynyl]-2,6-difluorophenyl]-N-(3-methylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C21H23ClF2N6 — CID 175363434

IUPAC5-chloro-6-[4-[3-(dimethylamino)prop-1-ynyl]-2,6-difluorophenyl]-N-(3-methylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)C(C)Nc1c(-c2c(F)cc(C#CCN(C)C)cc2F)c(Cl)nc2ncnn12
InChIInChI=1S/C21H23ClF2N6/c1-12(2)13(3)27-20-18(19(22)28-21-25-11-26-30(20)21)17-15(23)9-14(10-16(17)24)7-6-8-29(4)5/h9-13,27H,8H2,1-5H3
InChIKeyKASUEFCOLNVEIA-UHFFFAOYSA-N
MW432.91 g/mol
LogP4.09
Rot. Bonds5

About 5-chloro-6-[4-[3-(dimethylamino)prop-1-ynyl]-2,6-difluorophenyl]-N-(3-methylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-chloro-6-[4-[3-(dimethylamino)prop-1-ynyl]-2,6-difluorophenyl]-N-(3-methylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 175363434) has the molecular formula C21H23ClF2N6 and a molecular weight of 432.91 g/mol. Its IUPAC name is 5-chloro-6-[4-[3-(dimethylamino)prop-1-ynyl]-2,6-difluorophenyl]-N-(3-methylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-6-[4-[3-(dimethylamino)prop-1-ynyl]-2,6-difluorophenyl]-N-(3-methylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID175363434
Molecular FormulaC21H23ClF2N6
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC Name5-chloro-6-[4-[3-(dimethylamino)prop-1-ynyl]-2,6-difluorophenyl]-N-(3-methylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)C(C)Nc1c(-c2c(F)cc(C#CCN(C)C)cc2F)c(Cl)nc2ncnn12
InChIInChI=1S/C21H23ClF2N6/c1-12(2)13(3)27-20-18(19(22)28-21-25-11-26-30(20)21)17-15(23)9-14(10-16(17)24)7-6-8-29(4)5/h9-13,27H,8H2,1-5H3
InChIKeyKASUEFCOLNVEIA-UHFFFAOYSA-N
XLogP4.09
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-chloro-6-[4-[3-(dimethylamino)prop-1-ynyl]-2,6-difluorophenyl]-N-(3-methylbutan-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

Related Compounds

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
4-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3-fluorobenzonitrile
CID 162659355
5-chloro-N-(2-deuterio-3-methylbutan-2-yl)-6-(2,6-difluoro-4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 165025635
tert-butyl N-[4-[4-[5-chloro-7-(3,3-dimethylbutan-2-ylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenyl]but-3-ynyl]carbamate
CID 175387422
5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 15544759
5-chloro-6-(2,6-difluoro-4-iodophenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;3,3-dimethylbutan-2-amine
CID 175387420
3-[4-[5-chloro-7-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propan-1-ol
CID 11430883
5-chloro-6-[2,6-difluoro-4-[1-(methylamino)ethoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 89203292
3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluoroanilino]propyl-trimethylazanium
CID 87676778
5-chloro-6-[4-[3-(ethylamino)propoxy]-2,6-difluorophenyl]-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 72963288
6-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]hexan-2-one
CID 159153257
5-chloro-6-(2,4,6-trifluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 15483676

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[3-(dimethylamino)prop-1-ynyl]-2,6-difluorophenyl]-N-(3-methylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-chloro-6-[4-[3-(dimethylamino)prop-1-ynyl]-2,6-difluorophenyl]-N-(3-methylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 175363434) is 5-chloro-6-[4-[3-(dimethylamino)prop-1-ynyl]-2,6-difluorophenyl]-N-(3-methylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-6-[4-[3-(dimethylamino)prop-1-ynyl]-2,6-difluorophenyl]-N-(3-methylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-6-[4-[3-(dimethylamino)prop-1-ynyl]-2,6-difluorophenyl]-N-(3-methylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CC(C)C(C)Nc1c(-c2c(F)cc(C#CCN(C)C)cc2F)c(Cl)nc2ncnn12.
What is the InChIKey of 5-chloro-6-[4-[3-(dimethylamino)prop-1-ynyl]-2,6-difluorophenyl]-N-(3-methylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is KASUEFCOLNVEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N6/c1-12(2)13(3)27-20-18(19(22)28-21-25-11-26-30(20)21)17-15(23)9-14(10-16(17)24)7-6-8-29(4)5/h9-13,27H,8H2,1-5H3.
What are the key properties of 5-chloro-6-[4-[3-(dimethylamino)prop-1-ynyl]-2,6-difluorophenyl]-N-(3-methylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-chloro-6-[4-[3-(dimethylamino)prop-1-ynyl]-2,6-difluorophenyl]-N-(3-methylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 432.91 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[3-(dimethylamino)prop-1-ynyl]-2,6-difluorophenyl]-N-(3-methylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 175363434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).