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

C23H32ClF2IN6 — CID 175387420

IUPAC5-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
SMILESCC(N)C(C)(C)C.CC(Nc1c(-c2c(F)cc(I)cc2F)c(Cl)nc2ncnn12)C(C)(C)C
InChIInChI=1S/C17H17ClF2IN5.C6H15N/c1-8(17(2,3)4)24-15-13(12-10(19)5-9(21)6-11(12)20)14(18)25-16-22-7-23-26(15)16;1-5(7)6(2,3)4/h5-8,24H,1-4H3;5H,7H2,1-4H3
InChIKeyPFCHQGOLXIJUKO-UHFFFAOYSA-N
MW592.90 g/mol
LogP6.55
Rot. Bonds3

About 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

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 (PubChem CID 175387420) has the molecular formula C23H32ClF2IN6 and a molecular weight of 592.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID175387420
Molecular FormulaC23H32ClF2IN6
Molecular Weight592.90 g/mol
Exact Mass592.14
IUPAC Name5-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
SMILESCC(N)C(C)(C)C.CC(Nc1c(-c2c(F)cc(I)cc2F)c(Cl)nc2ncnn12)C(C)(C)C
InChIInChI=1S/C17H17ClF2IN5.C6H15N/c1-8(17(2,3)4)24-15-13(12-10(19)5-9(21)6-11(12)20)14(18)25-16-22-7-23-26(15)16;1-5(7)6(2,3)4/h5-8,24H,1-4H3;5H,7H2,1-4H3
InChIKeyPFCHQGOLXIJUKO-UHFFFAOYSA-N
XLogP6.55
TPSA81.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.90
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(N)C(C)(C)C.CC(Nc1c(-c2c(F)cc(I)cc2F)c(Cl)nc2ncnn12)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is PFCHQGOLXIJUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2IN5.C6H15N/c1-8(17(2,3)4)24-15-13(12-10(19)5-9(21)6-11(12)20)14(18)25-16-22-7-23-26(15)16;1-5(7)6(2,3)4/h5-8,24H,1-4H3;5H,7H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 592.90 g/mol, XLogP of 6.55, 3 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-iodophenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;3,3-dimethylbutan-2-amine is sourced from PubChem (CID 175387420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).