4-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3-fluorobenzonitrile

C17H16ClFN6 — CID 162659355

IUPAC4-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3-fluorobenzonitrile
SMILESCC(C)[C@@H](C)Nc1c(-c2ccc(C#N)cc2F)c(Cl)nc2ncnn12
InChIInChI=1S/C17H16ClFN6/c1-9(2)10(3)23-16-14(12-5-4-11(7-20)6-13(12)19)15(18)24-17-21-8-22-25(16)17/h4-6,8-10,23H,1-3H3/t10-/m1/s1
InChIKeyUAGPLIIWRJWBFG-SNVBAGLBSA-N
MW358.81 g/mol
LogP3.91
Rot. Bonds4

About 4-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3-fluorobenzonitrile

4-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3-fluorobenzonitrile (PubChem CID 162659355) has the molecular formula C17H16ClFN6 and a molecular weight of 358.81 g/mol. Its IUPAC name is 4-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3-fluorobenzonitrile
PubChem CID162659355
Molecular FormulaC17H16ClFN6
Molecular Weight358.81 g/mol
Exact Mass358.11
IUPAC Name4-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3-fluorobenzonitrile
SMILESCC(C)[C@@H](C)Nc1c(-c2ccc(C#N)cc2F)c(Cl)nc2ncnn12
InChIInChI=1S/C17H16ClFN6/c1-9(2)10(3)23-16-14(12-5-4-11(7-20)6-13(12)19)15(18)24-17-21-8-22-25(16)17/h4-6,8-10,23H,1-3H3/t10-/m1/s1
InChIKeyUAGPLIIWRJWBFG-SNVBAGLBSA-N
XLogP3.91
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3-fluorobenzonitrile (CID 162659355) is 4-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3-fluorobenzonitrile is CC(C)[C@@H](C)Nc1c(-c2ccc(C#N)cc2F)c(Cl)nc2ncnn12.
What is the InChIKey of 4-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3-fluorobenzonitrile?
The InChIKey is UAGPLIIWRJWBFG-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16ClFN6/c1-9(2)10(3)23-16-14(12-5-4-11(7-20)6-13(12)19)15(18)24-17-21-8-22-25(16)17/h4-6,8-10,23H,1-3H3/t10-/m1/s1.
What are the key properties of 4-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3-fluorobenzonitrile?
4-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3-fluorobenzonitrile has a molecular weight of 358.81 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-7-[[(2R)-3-methylbutan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 162659355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).