6-chloro-5-ethyl-N-[(1S)-1-[4-(1-fluoroethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C17H20ClFN6 — CID 143823902

IUPAC6-chloro-5-ethyl-N-[(1S)-1-[4-(1-fluoroethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCc1nc2ncnn2c(N[C@@H](C)c2ccc(NC(C)F)cc2)c1Cl
InChIInChI=1S/C17H20ClFN6/c1-4-14-15(18)16(25-17(24-14)20-9-21-25)22-10(2)12-5-7-13(8-6-12)23-11(3)19/h5-11,22-23H,4H2,1-3H3/t10-,11?/m0/s1
InChIKeyBXUAOKXWCKYBCU-VUWPPUDQSA-N
MW362.84 g/mol
LogP4.24
Rot. Bonds6

About 6-chloro-5-ethyl-N-[(1S)-1-[4-(1-fluoroethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

6-chloro-5-ethyl-N-[(1S)-1-[4-(1-fluoroethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 143823902) has the molecular formula C17H20ClFN6 and a molecular weight of 362.84 g/mol. Its IUPAC name is 6-chloro-5-ethyl-N-[(1S)-1-[4-(1-fluoroethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-chloro-5-ethyl-N-[(1S)-1-[4-(1-fluoroethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID143823902
Molecular FormulaC17H20ClFN6
Molecular Weight362.84 g/mol
Exact Mass362.14
IUPAC Name6-chloro-5-ethyl-N-[(1S)-1-[4-(1-fluoroethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCc1nc2ncnn2c(N[C@@H](C)c2ccc(NC(C)F)cc2)c1Cl
InChIInChI=1S/C17H20ClFN6/c1-4-14-15(18)16(25-17(24-14)20-9-21-25)22-10(2)12-5-7-13(8-6-12)23-11(3)19/h5-11,22-23H,4H2,1-3H3/t10-,11?/m0/s1
InChIKeyBXUAOKXWCKYBCU-VUWPPUDQSA-N
XLogP4.24
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-methyl-N-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 58128384
6-chloro-5-methyl-N-[(1S)-1-naphthalen-2-ylethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 58128402
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133350697
6-chloro-5-ethyl-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 58128403
N-[(4-tert-butylcyclohexyl)methyl]-6-chloro-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 143015701
N-butan-2-yl-5-chloro-6-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 87827871
5-chloro-6-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 114168058
5-chloro-6-methyl-N-(1-pyrazol-1-ylpropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076363
1-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]pentan-3-ol
CID 103076946
5-N-[1-(4-chlorophenyl)ethyl]-3-ethyl-1-methylpyrazole-4,5-diamine
CID 66016788
5-methyl-N-[(1R)-1-[4-(1-methylcyclopropyl)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 134611496
4-chloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43107320

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-ethyl-N-[(1S)-1-[4-(1-fluoroethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-chloro-5-ethyl-N-[(1S)-1-[4-(1-fluoroethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 143823902) is 6-chloro-5-ethyl-N-[(1S)-1-[4-(1-fluoroethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-chloro-5-ethyl-N-[(1S)-1-[4-(1-fluoroethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-chloro-5-ethyl-N-[(1S)-1-[4-(1-fluoroethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CCc1nc2ncnn2c(N[C@@H](C)c2ccc(NC(C)F)cc2)c1Cl.
What is the InChIKey of 6-chloro-5-ethyl-N-[(1S)-1-[4-(1-fluoroethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is BXUAOKXWCKYBCU-VUWPPUDQSA-N. The full InChI is InChI=1S/C17H20ClFN6/c1-4-14-15(18)16(25-17(24-14)20-9-21-25)22-10(2)12-5-7-13(8-6-12)23-11(3)19/h5-11,22-23H,4H2,1-3H3/t10-,11?/m0/s1.
What are the key properties of 6-chloro-5-ethyl-N-[(1S)-1-[4-(1-fluoroethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
6-chloro-5-ethyl-N-[(1S)-1-[4-(1-fluoroethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 362.84 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-ethyl-N-[(1S)-1-[4-(1-fluoroethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 143823902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).