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

C16H17ClF7N5 — CID 58128403

IUPAC6-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
SMILESCCc1nc2ncnn2c(NC2CCC(C(F)(C(F)(F)F)C(F)(F)F)CC2)c1Cl
InChIInChI=1S/C16H17ClF7N5/c1-2-10-11(17)12(29-13(28-10)25-7-26-29)27-9-5-3-8(4-6-9)14(18,15(19,20)21)16(22,23)24/h7-9,27H,2-6H2,1H3
InChIKeyOBOJGPPUQYZHBO-UHFFFAOYSA-N
MW447.79 g/mol
LogP5.14
Rot. Bonds4

About 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

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 (PubChem CID 58128403) has the molecular formula C16H17ClF7N5 and a molecular weight of 447.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID58128403
Molecular FormulaC16H17ClF7N5
Molecular Weight447.79 g/mol
Exact Mass447.11
IUPAC Name6-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
SMILESCCc1nc2ncnn2c(NC2CCC(C(F)(C(F)(F)F)C(F)(F)F)CC2)c1Cl
InChIInChI=1S/C16H17ClF7N5/c1-2-10-11(17)12(29-13(28-10)25-7-26-29)27-9-5-3-8(4-6-9)14(18,15(19,20)21)16(22,23)24/h7-9,27H,2-6H2,1H3
InChIKeyOBOJGPPUQYZHBO-UHFFFAOYSA-N
XLogP5.14
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.79
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc2ncnn2c(NC2CCC(C(F)(C(F)(F)F)C(F)(F)F)CC2)c1Cl.
What is the InChIKey of 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?
The InChIKey is OBOJGPPUQYZHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF7N5/c1-2-10-11(17)12(29-13(28-10)25-7-26-29)27-9-5-3-8(4-6-9)14(18,15(19,20)21)16(22,23)24/h7-9,27H,2-6H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 447.79 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58128403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).